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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:38:34 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.99058294 Isotope 1
5 : 0.00000000 0.00000000 -1.70941706 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 -1.7094170638
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.228987 0.000000 1.000000 0.000000
IC 14.228987 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35517.57 MHz ( 1.184739 cm-1)
@ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985
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: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383992 -7.699447 -1.693588 -0.800667 -0.409118
-0.198288
Huckel EWMO eigenvalues for symmetry : 2
-0.757554 -0.282346
Huckel EWMO eigenvalues for symmetry : 3
-0.757554 -0.282346
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:38:34 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.977626876 1.28D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995978
@ MULPOP B 0.43; F -0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.079318357 3.85D-01 -1.02D-01 5 1 1 0
Virial theorem: -V/T = 2.006579
@ MULPOP B 0.25; F -0.25;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.089216546 1.70D-01 -9.90D-03 5 1 1 0
Virial theorem: -V/T = 2.000924
@ MULPOP B 0.30; F -0.30;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.091294164 4.75D-02 -2.08D-03 5 1 1 0
Virial theorem: -V/T = 2.003041
@ MULPOP B 0.28; F -0.28;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.091619988 1.49D-02 -3.26D-04 5 1 1 0
Virial theorem: -V/T = 2.002713
@ MULPOP B 0.28; F -0.28;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.091662494 2.45D-03 -4.25D-05 5 1 1 0
Virial theorem: -V/T = 2.002710
@ MULPOP B 0.28; F -0.28;
-----------------------------------------------------------------------------
@ 7 -124.091663388 2.46D-04 -8.94D-07 5 1 1 0
Virial theorem: -V/T = 2.002723
@ MULPOP B 0.28; F -0.28;
-----------------------------------------------------------------------------
@ 8 -124.091663400 3.61D-05 -1.12D-08 5 1 1 0
Virial theorem: -V/T = 2.002721
@ MULPOP B 0.28; F -0.28;
-----------------------------------------------------------------------------
@ 9 -124.091663400 4.53D-06 -1.20D-10 5 1 1 0
Virial theorem: -V/T = 2.002722
@ MULPOP B 0.28; F -0.28;
-----------------------------------------------------------------------------
@ 10 -124.091663400 5.23D-07 -1.31D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.091663399692 5.23D-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 -26.34037339 -7.75342788 -1.61982714 -0.78042771 -0.42406927
0.22835042 0.43439629 0.59559747 0.87441734 1.10177379
1.63295307 1.68021199 2.29289284 3.95725849 4.31703843
8.09780235
2 B1 -0.68092363 0.07795057 0.46223178 0.97328286 1.55874424
4.08035319
3 B2 -0.68092363 0.07795057 0.46223178 0.97328286 1.55874424
4.08035319
4 A2 0.87441734 3.95725849
E(LUMO) : 0.07795057 au (symmetry 2)
- E(HOMO) : -0.42406927 au (symmetry 1)
------------------------------------------
gap : 0.50201984 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.091663399692
@ Nuclear repulsion: 16.666666666667
@ Electronic energy: -140.758330066358
@ Final gradient norm: 0.000000522548
Date and time (Linux) : Wed Oct 9 15:38:34 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 1.0004 -0.0127 -0.0042 -0.0003 0.0697 0.5956
2 B :s 0.0006 0.0039 0.1419 -0.5184 -0.8098 0.0454 2.6066
3 B :s 0.0001 0.0009 -0.0589 0.2318 -0.1183 -0.6910 -3.4950
4 B :pz 0.0008 0.0068 0.1250 -0.2829 0.4897 -0.2795 -0.5769
5 B :pz 0.0001 -0.0036 -0.0537 0.1624 -0.1030 -0.9876 0.6160
6 B :dxx -0.0000 -0.0013 -0.0083 0.0083 -0.0071 0.0050 0.1773
7 B :dyy -0.0000 -0.0013 -0.0083 0.0083 -0.0071 0.0050 0.1773
8 B :dzz 0.0002 0.0005 0.0161 -0.0299 0.0288 0.0071 0.1956
9 F :s 1.0005 0.0003 -0.0045 0.0026 0.0000 -0.0326 0.0023
10 F :s 0.0036 0.0017 0.9425 0.2196 0.0735 0.2019 0.0494
11 F :s -0.0022 -0.0046 -0.0212 0.0838 0.0199 0.6911 0.0534
12 F :pz -0.0011 -0.0013 -0.0791 0.8245 -0.2868 -0.1912 0.0771
13 F :pz 0.0013 0.0030 0.0147 -0.0326 -0.0073 -0.1284 0.0300
14 F :dxx -0.0005 0.0002 -0.0015 0.0022 -0.0014 -0.0157 -0.0012
15 F :dyy -0.0005 0.0002 -0.0015 0.0022 -0.0014 -0.0157 -0.0012
16 F :dzz -0.0006 0.0002 0.0054 -0.0134 0.0027 -0.0118 -0.0016
Orbital 8 9 10 11 12 13 14
1 B :s -0.2599 0.0000 -0.2528 0.1698 -0.1608 0.1781 0.0000
2 B :s -1.3454 0.0000 -1.3698 -0.6202 -2.0854 0.5774 0.0000
3 B :s 1.4060 -0.0000 0.4365 -0.9831 0.0267 0.1219 -0.0000
4 B :pz -1.5422 0.0000 -1.3187 0.6277 0.3724 1.2483 0.0000
5 B :pz 1.5250 -0.0000 0.4637 -0.5304 0.0608 -0.0077 -0.0000
6 B :dxx -0.1266 -0.4995 0.3810 0.5775 0.4618 -0.0366 -0.0330
7 B :dyy -0.1266 0.4995 0.3810 0.5775 0.4618 -0.0366 0.0330
8 B :dzz 0.1711 0.0000 -0.6763 0.3898 1.0115 0.4648 0.0000
9 F :s 0.0449 -0.0000 0.0257 -0.0878 0.0325 0.7345 0.0000
10 F :s 0.2420 -0.0000 0.4177 -0.4037 0.0557 2.8994 0.0000
11 F :s -0.4729 0.0000 0.7229 0.4560 -0.7685 -4.9223 -0.0000
12 F :pz -0.5369 0.0000 0.1343 -1.0236 0.8200 -0.2282 0.0000
13 F :pz 0.0578 -0.0000 -1.1892 1.5955 -0.5401 1.1556 -0.0000
14 F :dxx 0.0202 -0.0092 0.0152 -0.0271 0.0180 0.1109 0.5005
15 F :dyy 0.0202 0.0092 0.0152 -0.0271 0.0180 0.1109 -0.5005
16 F :dzz -0.0095 0.0000 -0.0069 -0.0152 -0.0216 0.2288 -0.0000
Orbital 15
1 B :s -0.2030
2 B :s -0.9124
3 B :s 0.5333
4 B :pz -0.9727
5 B :pz 0.3899
6 B :dxx 0.0588
7 B :dyy 0.0588
8 B :dzz -0.2749
9 F :s -0.2243
10 F :s -0.9013
11 F :s 1.5641
12 F :pz 0.1285
13 F :pz -0.7162
14 F :dxx -0.2973
15 F :dyy -0.2973
16 F :dzz 0.5966
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1647 -0.6737 1.6783 -0.0300 -0.1420 0.1573
2 B :px 0.0230 -0.4003 -1.7858 0.1339 -0.2156 -0.0366
3 B :dxz -0.0435 -0.0006 0.0226 1.0591 -0.4181 0.2594
4 F :px -0.9291 0.2770 -0.0522 -0.3832 -1.3134 0.0936
5 F :px -0.0212 0.1016 0.0559 -0.0345 1.8875 -0.2370
6 F :dxz 0.0139 0.0059 -0.0142 -0.0287 0.0415 1.0175
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1647 -0.6737 1.6783 -0.0300 -0.1420 0.1573
2 B :py 0.0230 -0.4003 -1.7858 0.1339 -0.2156 -0.0366
3 B :dyz -0.0435 -0.0006 0.0226 1.0591 -0.4181 0.2594
4 F :py -0.9291 0.2770 -0.0522 -0.3832 -1.3134 0.0936
5 F :py -0.0212 0.1016 0.0559 -0.0345 1.8875 -0.2370
6 F :dyz 0.0139 0.0059 -0.0142 -0.0287 0.0415 1.0175
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9990 -0.0659
2 F :dxy -0.0183 1.0010
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:38:34 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3404
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7534
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3493960592957990
Iter. 1: Coupled cluster CC2 energy : -124.3489117233667258
Iter. 2: Coupled cluster CC2 energy : -124.3540096460249913
Iter. 3: Coupled cluster CC2 energy : -124.3565199918497086
Iter. 4: Coupled cluster CC2 energy : -124.3566566149027608
Iter. 5: Coupled cluster CC2 energy : -124.3566437515578400
Iter. 6: Coupled cluster CC2 energy : -124.3566492386603812
Iter. 7: Coupled cluster CC2 energy : -124.3566520380631886
Iter. 8: Coupled cluster CC2 energy : -124.3566509196044478
Iter. 9: Coupled cluster CC2 energy : -124.3566508558546104
Iter. 10: Coupled cluster CC2 energy : -124.3566509577868402
Iter. 11: Coupled cluster CC2 energy : -124.3566509515187590
CC2 energy converged to within 0.10D-07 is -124.356650951519
Final 2-norm of the CC vector function: 6.12295843D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0916633997
Total MP2 energy: -124.3493960593
Total CC2 energy: -124.3566509515
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533487799 9.6151094103
2 0.3654957215 9.9456445061
3 0.4195995710 11.4178851419
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.003302171606080
@@ 1 2 -123.991155229972492
@@ 1 3 -123.937051380477641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9990 %
Double Excitation Contribution : 6.0010 %
||T1||/||T2|| : 3.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.673293 |
| 3 3 | 1 1 | 39 | | -0.673293 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.055046 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.055046 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.096377 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.096377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3307 %
Double Excitation Contribution : 6.6693 %
||T1||/||T2|| : 3.7409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.539337 |
| 2 2 | 1 1 | 34 | | 0.547674 |
| 3 3 | 1 1 | 39 | | 0.547674 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.080482 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.134289 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193216
Printed all double excitations greater than 0.051650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7031 %
Double Excitation Contribution : 5.2969 %
||T1||/||T2|| : 4.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.749415 |
| 2 2 | 1 1 | 34 | | -0.421396 |
| 3 3 | 1 1 | 39 | | -0.421396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.062745 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.065431 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.109173 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046030
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3257419390 8.8638890547
2 0.3359718789 9.1422598796
3 0.3452893104 9.3958000891
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.030909012546346
@@ 1 2 -124.020679072652570
@@ 1 3 -124.011361641111563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.4262 % / 0.5051 %
||T1||/||T2|| : 10.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.819765 |
| 1 1 | 3 3 | 25 | | 0.237978 |
| 2 2 | 1 1 | 34 | | 0.350619 |
| 3 3 | 1 1 | 39 | | 0.350619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.019412 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.020805 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.020805 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.036312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1531 %
Double Excitation Contribution (+/-): 0.9414 % / 0.9055 %
||T1||/||T2|| : 7.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.413755 |
| 2 2 | 1 1 | 34 | | 0.615831 |
| 3 3 | 1 1 | 39 | | 0.615831 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.064526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6854 %
Double Excitation Contribution (+/-): 0.6350 % / 1.6796 %
||T1||/||T2|| : 6.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685448 |
| 3 3 | 1 1 | 39 | | -0.685448 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.080777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030427
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325471674 6.3279303191
2 0.4750919270 12.9279089597
3 0.5215435320 14.1919214323
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.124103784117722
@@ 2 2 -123.881559024552161
@@ 2 3 -123.835107419488509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1619 %
Double Excitation Contribution : 2.8381 %
||T1||/||T2|| : 5.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.955749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.035268 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040951 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052326 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042816 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046307 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.047990 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.043949 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2314 %
Double Excitation Contribution : 6.7686 %
||T1||/||T2|| : 3.7113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.920255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.074100 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091960 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.100036 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.071937 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.053281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.193113
Printed all double excitations greater than 0.052033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0820 %
Double Excitation Contribution : 5.9180 %
||T1||/||T2|| : 3.9872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.936646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.061497 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.119948 |
| 2 1 1 1 | 5 3 2 3 | 10 25 | 682 | 0.056042 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097997 |
| 2 1 1 1 | 5 3 3 3 | 15 25 | 687 | 0.049728 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.055855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048654
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172573599 3.1907350718
2 0.4384639166 11.9312100967
3 0.4976597200 13.5420098477
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.239393591613748
@@ 2 2 -123.918187034921871
@@ 2 3 -123.858991231483145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6949 %
Double Excitation Contribution (+/-): 0.0697 % / 0.2354 %
||T1||/||T2|| : 18.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963026 |
| 2 1 | 2 3 | 12 | | -0.254729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.011979 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.015812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199695
Printed all double excitations greater than 0.011047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7981 %
Double Excitation Contribution (+/-): 0.6654 % / 1.5366 %
||T1||/||T2|| : 6.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.950562 |
| 2 1 | 2 2 | 7 | | -0.213656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.034637 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.045494 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049411 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1471 %
Double Excitation Contribution (+/-): 0.5192 % / 1.3337 %
||T1||/||T2|| : 7.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.962248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | -0.030986 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.054499 |
| 2 1 1 1 | 5 3 2 3 | 10 25 | (-) 682 | 0.028507 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | 0.041934 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.048842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027224
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325471674 6.3279303191
2 0.4750919270 12.9279089597
3 0.5215435320 14.1919214323
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.124103784117722
@@ 3 2 -123.881559024552161
@@ 3 3 -123.835107419488523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1619 %
Double Excitation Contribution : 2.8381 %
||T1||/||T2|| : 5.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.955749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.035268 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.047990 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052326 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042816 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046307 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040951 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.043949 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2314 %
Double Excitation Contribution : 6.7686 %
||T1||/||T2|| : 3.7113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.920255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.074100 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.100036 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053281 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091960 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.071937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.193113
Printed all double excitations greater than 0.052033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0820 %
Double Excitation Contribution : 5.9180 %
||T1||/||T2|| : 3.9872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.936646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097997 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 768 | 0.049728 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.119948 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.061497 |
| 4 1 2 1 | 2 6 1 3 | 17 28 | 773 | 0.056042 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.055855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048654
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172573599 3.1907350718
2 0.4384639166 11.9312100967
3 0.4976597200 13.5420098477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.239393591613734
@@ 3 2 -123.918187034921871
@@ 3 3 -123.858991231483159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6949 %
Double Excitation Contribution (+/-): 0.0697 % / 0.2354 %
||T1||/||T2|| : 18.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963026 |
| 3 1 | 2 3 | 12 | | -0.254729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.015812 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.011979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199695
Printed all double excitations greater than 0.011047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7981 %
Double Excitation Contribution (+/-): 0.6654 % / 1.5366 %
||T1||/||T2|| : 6.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.950562 |
| 3 1 | 2 2 | 7 | | -0.213656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.034637 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049170 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049411 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.045494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1471 %
Double Excitation Contribution (+/-): 0.5192 % / 1.3337 %
||T1||/||T2|| : 7.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.962248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.048842 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.054499 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | -0.030986 |
| 4 1 2 1 | 2 6 1 3 | 17 28 | (-) 773 | 0.028507 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | -0.041934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027224
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533488795 9.6151121194
2 0.3541791380 9.6377046045
3 0.7342903241 19.9810561314
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.003302072050758
@@ 4 2 -124.002471813472127
@@ 4 3 -123.622360627393533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1903 %
Double Excitation Contribution : 7.8097 %
||T1||/||T2|| : 3.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666784 |
| 3 2 | 1 1 | 7 | | 0.666784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.099353 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.091534 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091534 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.099353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8839 %
Double Excitation Contribution : 7.1161 %
||T1||/||T2|| : 3.6128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669131 |
| 3 2 | 1 1 | 7 | | -0.669131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.087717 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.087717 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | -0.054652 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.087717 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.054652 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.087717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192753
Printed all double excitations greater than 0.053352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4567 %
Double Excitation Contribution : 8.5433 %
||T1||/||T2|| : 3.2719
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 | 13 | | 0.663816 |
| 3 2 | 2 1 | 8 | | 0.663816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.091576 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.061416 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.098960 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.061416 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.091576 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.098960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058458
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.3452871392 9.3957410075
2 0.3529292113 9.6036923666
3 0.7356555694 20.0182063442
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.011363812320383
@@ 4 2 -124.003721740253809
@@ 4 3 -123.620995382153168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6854 %
Double Excitation Contribution (+/-): 0.6350 % / 1.6796 %
||T1||/||T2|| : 6.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685442 |
| 3 2 | 1 1 | 7 | | 0.685442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042397 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038378 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038378 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4424 %
Double Excitation Contribution (+/-): 0.6575 % / 1.9001 %
||T1||/||T2|| : 6.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.685460 |
| 3 2 | 1 1 | 7 | | 0.685460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048898 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040840 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.040840 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.048898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9393 %
Double Excitation Contribution (+/-): 0.9082 % / 2.1525 %
||T1||/||T2|| : 5.6278
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 | 13 | | 0.683570 |
| 3 2 | 2 1 | 8 | | 0.683570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.045982 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.037498 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.049787 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.037498 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.045982 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.049787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034990
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3566509515187590
Iter. 1: Coupled cluster CCSD energy : -124.3548464214055400
Iter. 2: Coupled cluster CCSD energy : -124.3631867265561510
Iter. 3: Coupled cluster CCSD energy : -124.3659770578558010
Iter. 4: Coupled cluster CCSD energy : -124.3656370546151493
Iter. 5: Coupled cluster CCSD energy : -124.3656344701639540
Iter. 6: Coupled cluster CCSD energy : -124.3655731769563886
Iter. 7: Coupled cluster CCSD energy : -124.3655641314453533
Iter. 8: Coupled cluster CCSD energy : -124.3655623859322361
Iter. 9: Coupled cluster CCSD energy : -124.3655629221718470
Iter. 10: Coupled cluster CCSD energy : -124.3655625556886548
Iter. 11: Coupled cluster CCSD energy : -124.3655626449540819
Iter. 12: Coupled cluster CCSD energy : -124.3655626151328875
Iter. 13: Coupled cluster CCSD energy : -124.3655626050306893
Iter. 14: Coupled cluster CCSD energy : -124.3655625988329518
CCSD energy converged to within 0.10D-07 is -124.365562598833
Final 2-norm of the CC vector function: 6.49511570D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3566509515
Total CCSD energy: -124.3655625988
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610329891 9.8242073780
2 0.3853120970 10.4848755116
3 0.4357434957 11.8571836786
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.004529609765513
@@ 1 2 -123.980250501856261
@@ 1 3 -123.929819103130527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7010 %
Double Excitation Contribution : 10.2990 %
||T1||/||T2|| : 2.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.656312 |
| 3 3 | 1 1 | 39 | | -0.656312 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072847 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072847 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.128782 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.066720 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.128782 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.066720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.189421
Printed all double excitations greater than 0.064184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5133 %
Double Excitation Contribution : 5.4867 %
||T1||/||T2|| : 4.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.773801 |
| 2 2 | 1 1 | 34 | | 0.394728 |
| 3 3 | 1 1 | 39 | | 0.394728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.049381 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.077947 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060703 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059267 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059267 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.061454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9128 %
Double Excitation Contribution : 16.0872 %
||T1||/||T2|| : 2.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.437558 |
| 2 2 | 1 1 | 34 | | -0.543677 |
| 3 3 | 1 1 | 39 | | -0.543677 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.085987 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.199811 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.115769 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.199811 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.115769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.183208
Printed all double excitations greater than 0.080218
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3350640577 9.1175568101
2 0.3431645755 9.3379831122
3 0.3563158631 9.6958478498
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.030498541092740
@@ 1 2 -124.022398023294002
@@ 1 3 -124.009246735774482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0029 %
Double Excitation Contribution (+/-): 0.2995 % / 0.6976 %
||T1||/||T2|| : 9.9646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.899652 |
| 1 1 | 3 3 | 25 | | 0.261567 |
| 2 2 | 1 1 | 34 | | 0.224159 |
| 3 3 | 1 1 | 39 | | 0.224159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.029377 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.022259 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024969 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9372 %
Double Excitation Contribution (+/-): 0.7955 % / 1.2673 %
||T1||/||T2|| : 6.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.223166 |
| 2 2 | 1 1 | 34 | | 0.663443 |
| 3 3 | 1 1 | 39 | | 0.663443 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034321 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034321 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution (+/-): 0.5831 % / 1.6120 %
||T1||/||T2|| : 6.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685103 |
| 3 3 | 1 1 | 39 | | -0.685103 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.032473 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030429 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.032473 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.030429 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.058359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336413074 6.3577033822
2 0.4804743460 13.0743720312
3 0.5236582963 14.2494670949
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.131921291463115
@@ 2 2 -123.885088252865174
@@ 2 3 -123.841904302549565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7471 %
Double Excitation Contribution : 5.2529 %
||T1||/||T2|| : 4.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.943745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.105423 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.080759 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064983 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057723 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7298 %
Double Excitation Contribution : 11.2702 %
||T1||/||T2|| : 2.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.200191 |
| 2 1 | 1 2 | 6 | | 0.889460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.076827 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107746 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.069954 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.156150 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082976 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.071258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.188393
Printed all double excitations greater than 0.067142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5128 %
Double Excitation Contribution : 8.4872 %
||T1||/||T2|| : 3.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.893113 |
| 2 1 | 2 3 | 12 | | 0.210957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075050 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.073546 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.093525 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.068589 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.094034 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.070709 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.083070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191325
Printed all double excitations greater than 0.058265
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1259548714 3.4274063984
2 0.4456802977 12.1275778161
3 0.4980826471 13.5535182793
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.239607727445346
@@ 2 2 -123.919882301113503
@@ 2 3 -123.867479951704112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.0692 % / 0.4495 %
||T1||/||T2|| : 13.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961920 |
| 2 1 | 2 3 | 12 | | -0.255269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023324 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022429 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4441 %
Double Excitation Contribution (+/-): 0.5377 % / 2.0182 %
||T1||/||T2|| : 6.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.946606 |
| 2 1 | 2 2 | 7 | | -0.218413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.043970 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.033837 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.038400 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035052 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.036937 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040263 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6195 %
Double Excitation Contribution (+/-): 0.3326 % / 2.0479 %
||T1||/||T2|| : 6.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.951372 |
| 1 2 | 3 1 | 18 | | -0.210685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048328 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.046034 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.037579 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037277 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.039967 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | 0.034123 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030857
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336413074 6.3577033822
2 0.4804743460 13.0743720312
3 0.5236582963 14.2494670949
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.131921291463115
@@ 3 2 -123.885088252865160
@@ 3 3 -123.841904302549565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7471 %
Double Excitation Contribution : 5.2529 %
||T1||/||T2|| : 4.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.943745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.105423 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.080759 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064983 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057723 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7298 %
Double Excitation Contribution : 11.2702 %
||T1||/||T2|| : 2.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.200191 |
| 3 1 | 1 2 | 6 | | 0.889460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.076827 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107746 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.069954 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082976 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.156150 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.071258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.188393
Printed all double excitations greater than 0.067142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5128 %
Double Excitation Contribution : 8.4872 %
||T1||/||T2|| : 3.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.893113 |
| 3 1 | 2 3 | 12 | | 0.210957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075050 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.073546 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.068589 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.093525 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.094034 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.070709 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.083070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191325
Printed all double excitations greater than 0.058265
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1259548714 3.4274063984
2 0.4456802977 12.1275778161
3 0.4980826471 13.5535182793
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.239607727445346
@@ 3 2 -123.919882301113503
@@ 3 3 -123.867479951704112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.0692 % / 0.4495 %
||T1||/||T2|| : 13.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961920 |
| 3 1 | 2 3 | 12 | | -0.255269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023324 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022429 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4441 %
Double Excitation Contribution (+/-): 0.5377 % / 2.0182 %
||T1||/||T2|| : 6.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.946606 |
| 3 1 | 2 2 | 7 | | -0.218413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.043970 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035052 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.033837 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.038400 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040263 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.036937 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6195 %
Double Excitation Contribution (+/-): 0.3326 % / 2.0479 %
||T1||/||T2|| : 6.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.951372 |
| 1 3 | 3 1 | 20 | | -0.210685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048328 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.037579 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.046034 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.037277 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.039967 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | 0.034123 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | (-) 1523 | -0.032151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030857
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610313473 9.8241627025
2 0.3673855221 9.9970685943
3 0.4415938590 12.0163801609
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.004531251560564
@@ 4 2 -123.998177076761479
@@ 4 3 -123.923968739872436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8986 %
Double Excitation Contribution : 14.1014 %
||T1||/||T2|| : 2.4681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.642251 |
| 3 2 | 1 1 | 7 | | 0.642251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.252066 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075111 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.185363
Printed all double excitations greater than 0.075104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4270 %
Double Excitation Contribution : 6.5730 %
||T1||/||T2|| : 3.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.670585 |
| 3 2 | 1 1 | 7 | | -0.670585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.066458 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.058152 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.066458 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.066458 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.058152 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.066458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6358 %
Double Excitation Contribution : 89.3642 %
||T1||/||T2|| : 0.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.186768 |
| 3 2 | 1 1 | 7 | | 0.186768 |
| 4 1 | 1 3 | 5 | | 0.184232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.879961 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.222521 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.222521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.065225
Printed all double excitations greater than 0.189065
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3563152026 9.6958298781
2 0.3573118752 9.7229507193
3 0.4166748270 11.3382988078
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.009247396222520
@@ 4 2 -124.008250723617621
@@ 4 3 -123.948887771842834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution (+/-): 0.5830 % / 1.6120 %
||T1||/||T2|| : 6.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685106 |
| 3 2 | 1 1 | 7 | | 0.685106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032125 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.032472 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.030435 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.032472 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.030435 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8756 %
Double Excitation Contribution (+/-): 0.6627 % / 5.4617 %
||T1||/||T2|| : 3.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.672171 |
| 3 2 | 1 1 | 7 | | 0.672171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.178310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193779
Printed all double excitations greater than 0.049495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2025 %
Double Excitation Contribution (+/-): 1.3925 % / 59.4051 %
||T1||/||T2|| : 0.8030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.434472 |
| 3 2 | 1 1 | 7 | | 0.434472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.709295 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.190267 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.190267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.125224
Printed all double excitations greater than 0.155946
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3655625988329518
Iter. 1: Coupled cluster CC3 energy : -124.3738579637599315
Iter. 2: Coupled cluster CC3 energy : -124.3732248404320302
Iter. 3: Coupled cluster CC3 energy : -124.3738624278049940
Iter. 4: Coupled cluster CC3 energy : -124.3740145330334883
Iter. 5: Coupled cluster CC3 energy : -124.3740196894301278
Iter. 6: Coupled cluster CC3 energy : -124.3740130523112413
Iter. 7: Coupled cluster CC3 energy : -124.3740134426698773
Iter. 8: Coupled cluster CC3 energy : -124.3740132088319967
Iter. 9: Coupled cluster CC3 energy : -124.3740132141983565
CC3 energy converged to within 0.10D-07 is -124.374013214198
Final 2-norm of the CC vector function: 1.88981240D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3655625988
Total CC3 energy: -124.3740132142
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.435743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3539305835 9.6309410926
2 0.3733656628 10.1597965019
3 0.4112670823 11.1911465904
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.020082630651004
@@ 1 2 -124.000647551375849
@@ 1 3 -123.962746131859589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5006 %
Double Excitation Contribution : 16.4994 %
||T1||/||T2|| : 2.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.631268 |
| 3 3 | 1 1 | 39 | | -0.631268 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105912 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.105912 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.174253 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086919 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.174253 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.182757
Printed all double excitations greater than 0.081239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4046 %
Double Excitation Contribution : 8.5954 %
||T1||/||T2|| : 3.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.764789 |
| 2 2 | 1 1 | 34 | | 0.383883 |
| 3 3 | 1 1 | 39 | | 0.383883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078080 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.061656 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.083550 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.083550 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.067568 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.115401 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.058636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1318 %
Double Excitation Contribution : 76.8682 %
||T1||/||T2|| : 0.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.198770 |
| 2 2 | 1 1 | 34 | | 0.302885 |
| 3 3 | 1 1 | 39 | | -0.302885 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.536741 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.260139 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.536741 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.260139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.096191
Printed all double excitations greater than 0.175349
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= 0.411267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354078 9.634950
2 0.373590 10.165891
3 0.411583 11.199752
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= 0.411583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354077 9.634938
2 0.373588 10.165844
3 0.411579 11.199647
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.962433741628089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6008 %
Double Excitation Contribution : 16.3992 %
||T1||/||T2|| : 2.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.631671 |
| 3 3 | 1 1 | 39 | | -0.631671 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105413 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.105413 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.173560 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086617 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.173560 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.182867
Printed all double excitations greater than 0.080992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4605 %
Double Excitation Contribution : 8.5395 %
||T1||/||T2|| : 3.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.764737 |
| 2 2 | 1 1 | 34 | | 0.384302 |
| 3 3 | 1 1 | 39 | | 0.384302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078081 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.061667 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.083208 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.083208 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.067149 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.114414 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.058445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0671 %
Double Excitation Contribution : 76.9329 %
||T1||/||T2|| : 0.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.199178 |
| 2 2 | 1 1 | 34 | | 0.302256 |
| 3 3 | 1 1 | 39 | | -0.302256 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.537153 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.260480 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.537153 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.260480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.096056
Printed all double excitations greater than 0.175423
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= 0.373588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354298 9.640935
2 0.373918 10.174822
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= 0.373918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354298 9.640931
2 0.373916 10.174776
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.000097060932475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7469 %
Double Excitation Contribution : 16.2531 %
||T1||/||T2|| : 2.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.632262 |
| 3 3 | 1 1 | 39 | | -0.632262 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104700 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104700 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.172581 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086192 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.172581 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.183027
Printed all double excitations greater than 0.080630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5452 %
Double Excitation Contribution : 8.4548 %
||T1||/||T2|| : 3.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.764876 |
| 2 2 | 1 1 | 34 | | 0.384718 |
| 3 3 | 1 1 | 39 | | 0.384718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078109 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.061690 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082663 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.082663 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.066489 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.112930 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.066489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191359
Printed all double excitations greater than 0.058154
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354409 9.643972
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354409 9.643971
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 -124.019603796616749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8097 %
Double Excitation Contribution : 16.1903 %
||T1||/||T2|| : 2.2752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.632522 |
| 3 3 | 1 1 | 39 | | -0.632522 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104337 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104337 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.172229 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086051 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.172229 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.086051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.183095
Printed all double excitations greater than 0.080474
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.356316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3282635912 8.9325067035
2 0.3420383629 9.3073373062
3 0.3536129092 9.6222967330
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.045749622954673
@@ 1 2 -124.031974851342270
@@ 1 3 -124.020400305028858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7020 %
Double Excitation Contribution (+/-): 0.3319 % / 0.9661 %
||T1||/||T2|| : 8.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.940091 |
| 1 1 | 3 3 | 25 | | 0.266271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031336 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023856 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027569 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027569 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023412 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6079 %
Double Excitation Contribution (+/-): 1.6395 % / 1.7525 %
||T1||/||T2|| : 5.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671704 |
| 3 3 | 1 1 | 39 | | 0.671704 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039251 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.044819 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039251 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.044819 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3624 %
Double Excitation Contribution (+/-): 0.8977 % / 2.7400 %
||T1||/||T2|| : 5.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678791 |
| 3 3 | 1 1 | 39 | | -0.678791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.042540 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042082 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.042540 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042082 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.094411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038145
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= 0.353613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328273 8.932753
2 0.342046 9.307545
3 0.353623 9.622561
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.020390611665547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7019 %
Double Excitation Contribution (+/-): 0.3322 % / 0.9659 %
||T1||/||T2|| : 8.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.940048 |
| 1 1 | 3 3 | 25 | | 0.266259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031335 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023855 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027580 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027580 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023406 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6100 %
Double Excitation Contribution (+/-): 1.6381 % / 1.7520 %
||T1||/||T2|| : 5.3384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671699 |
| 3 3 | 1 1 | 39 | | 0.671699 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039233 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.044811 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039233 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.044811 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3646 %
Double Excitation Contribution (+/-): 0.8970 % / 2.7384 %
||T1||/||T2|| : 5.1485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678798 |
| 3 3 | 1 1 | 39 | | -0.678798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.042520 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042075 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.042520 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042075 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.094360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
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= 0.342046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328330 8.934313
2 0.342061 9.307943
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.031952598356042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.3318 % / 0.9647 %
||T1||/||T2|| : 8.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.939992 |
| 1 1 | 3 3 | 25 | | 0.266255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031330 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023853 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027569 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027569 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023383 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6197 %
Double Excitation Contribution (+/-): 1.6308 % / 1.7495 %
||T1||/||T2|| : 5.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671694 |
| 3 3 | 1 1 | 39 | | 0.671694 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039165 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.044758 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039165 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.044758 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.081785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036771
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328396 8.936117
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.045616963070088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7058 %
Double Excitation Contribution (+/-): 0.3310 % / 0.9632 %
||T1||/||T2|| : 8.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.939978 |
| 1 1 | 3 3 | 25 | | 0.266286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.031328 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023851 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.027524 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.027524 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023353 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311893758 6.2909829304
2 0.4625454383 12.5865016368
3 0.5180762946 14.0975731036
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.142823838389077
@@ 2 2 -123.911467775873788
@@ 2 3 -123.855936919556299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9765 %
Double Excitation Contribution : 6.0235 %
||T1||/||T2|| : 3.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112370 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084389 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065363 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055526 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058572 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5138 %
Double Excitation Contribution : 27.4862 %
||T1||/||T2|| : 1.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.806938 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.327388 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190210 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.167983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.170310
Printed all double excitations greater than 0.104855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5234 %
Double Excitation Contribution : 24.4766 %
||T1||/||T2|| : 1.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.813145 |
| 1 2 | 3 1 | 18 | | 0.185667 |
| 2 1 | 2 3 | 12 | | 0.199783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099824 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.124674 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102131 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.125636 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.129177 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.306762 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.116049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.173808
Printed all double excitations greater than 0.098948
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= 0.518076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231207 6.291462
2 0.462627 12.588724
3 0.518124 14.098876
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.855889040325181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9785 %
Double Excitation Contribution : 6.0215 %
||T1||/||T2|| : 3.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112363 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084390 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065361 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055481 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058567 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5831 %
Double Excitation Contribution : 27.4169 %
||T1||/||T2|| : 1.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.807305 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.326872 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.189755 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.167698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.170391
Printed all double excitations greater than 0.104722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6431 %
Double Excitation Contribution : 24.3569 %
||T1||/||T2|| : 1.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.813757 |
| 1 2 | 3 1 | 18 | | 0.185774 |
| 2 1 | 2 3 | 12 | | 0.199870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099701 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.124633 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102045 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.125061 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.129034 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.305514 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.115553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.173946
Printed all double excitations greater than 0.098705
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= 0.462627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231375 6.296023
2 0.463406 12.609929
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= 0.463406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231373 6.295968
2 0.463396 12.609655
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.910616907327196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0003 %
Double Excitation Contribution : 5.9997 %
||T1||/||T2|| : 3.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112246 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084356 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065353 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055011 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058542 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193908
Printed all double excitations greater than 0.048989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3093 %
Double Excitation Contribution : 26.6907 %
||T1||/||T2|| : 1.6573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.811233 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.320738 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.185369 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.164169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.171242
Printed all double excitations greater than 0.103326
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231988 6.312716
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231987 6.312681
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 -124.142026456494875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0805 %
Double Excitation Contribution : 5.9195 %
||T1||/||T2|| : 3.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111750 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084178 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065325 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.053352 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058451 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048660
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.498083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1259069227 3.4261016483
2 0.4329542676 11.7812849206
3 0.4659541854 12.6792583640
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.248106291497379
@@ 2 2 -123.941058946614675
@@ 2 3 -123.908059028768832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3432 %
Double Excitation Contribution (+/-): 0.0928 % / 0.5640 %
||T1||/||T2|| : 12.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963104 |
| 2 1 | 2 3 | 12 | | -0.248282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026454 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023310 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022057 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9490 %
Double Excitation Contribution (+/-): 3.3734 % / 9.6777 %
||T1||/||T2|| : 2.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.899426 |
| 2 1 | 2 2 | 7 | | -0.209720 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.155206 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.173976 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.189811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.186493
Printed all double excitations greater than 0.072252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8098 %
Double Excitation Contribution (+/-): 11.9835 % / 33.2067 %
||T1||/||T2|| : 1.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.278094 |
| 2 1 | 1 2 | 6 | | 0.634580 |
| 2 1 | 2 2 | 7 | | -0.162131 |
| 2 1 | 2 3 | 12 | | -0.152807 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.165713 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.315965 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.233040 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.425406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.148067
Printed all double excitations greater than 0.134447
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= 0.465954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125963 3.427614
2 0.433542 11.797274
3 0.467095 12.710306
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= 0.467095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125961 3.427577
2 0.433532 11.797011
3 0.467060 12.709349
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.906953201529788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3452 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5625 %
||T1||/||T2|| : 12.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963088 |
| 2 1 | 2 3 | 12 | | -0.248380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026449 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023302 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022051 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6812 %
Double Excitation Contribution (+/-): 3.1573 % / 9.1615 %
||T1||/||T2|| : 2.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.903237 |
| 2 1 | 2 2 | 7 | | -0.210682 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.148782 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.168125 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.182540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.187276
Printed all double excitations greater than 0.070196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1724 %
Double Excitation Contribution (+/-): 12.4091 % / 34.4185 %
||T1||/||T2|| : 1.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.288277 |
| 2 1 | 1 2 | 6 | | 0.617084 |
| 2 1 | 2 2 | 7 | | -0.158220 |
| 2 1 | 2 3 | 12 | | -0.154667 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168251 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.322213 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.239023 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.434095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.145839
Printed all double excitations greater than 0.136861
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= 0.433532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126018 3.429122
2 0.434087 11.812118
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= 0.434087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126017 3.429107
2 0.434087 11.812117
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 -123.939925887018134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3474 %
Double Excitation Contribution (+/-): 0.0920 % / 0.5606 %
||T1||/||T2|| : 12.3386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963067 |
| 2 1 | 2 3 | 12 | | -0.248502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026412 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023291 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022035 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3900 %
Double Excitation Contribution (+/-): 2.9495 % / 8.6605 %
||T1||/||T2|| : 2.7592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.906871 |
| 2 1 | 2 2 | 7 | | -0.211683 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.142353 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.162113 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.175168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.188032
Printed all double excitations greater than 0.068147
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126455 3.441013
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126455 3.441005
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 -124.247558606471287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3645 %
Double Excitation Contribution (+/-): 0.0889 % / 0.5466 %
||T1||/||T2|| : 12.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962914 |
| 2 1 | 2 3 | 12 | | -0.249397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026211 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023230 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021935 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015944
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311893758 6.2909829304
2 0.4625454383 12.5865016368
3 0.5180762946 14.0975731036
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.142823838389077
@@ 3 2 -123.911467775873788
@@ 3 3 -123.855936919556299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9765 %
Double Excitation Contribution : 6.0235 %
||T1||/||T2|| : 3.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055526 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112370 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084389 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065363 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058572 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5138 %
Double Excitation Contribution : 27.4862 %
||T1||/||T2|| : 1.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.806938 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190210 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.327388 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.167983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.170310
Printed all double excitations greater than 0.104855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5234 %
Double Excitation Contribution : 24.4766 %
||T1||/||T2|| : 1.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.813145 |
| 1 3 | 3 1 | 20 | | 0.185667 |
| 3 1 | 2 3 | 12 | | 0.199783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099824 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102131 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.124674 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125636 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.129177 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.116049 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.306762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.173808
Printed all double excitations greater than 0.098948
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= 0.518076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231207 6.291462
2 0.462627 12.588724
3 0.518124 14.098876
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.855889040325181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9785 %
Double Excitation Contribution : 6.0215 %
||T1||/||T2|| : 3.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055481 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112363 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084390 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065361 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058567 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5831 %
Double Excitation Contribution : 27.4169 %
||T1||/||T2|| : 1.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.807305 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.189755 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.326872 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.167698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.170391
Printed all double excitations greater than 0.104722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6431 %
Double Excitation Contribution : 24.3569 %
||T1||/||T2|| : 1.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.813757 |
| 1 3 | 3 1 | 20 | | 0.185774 |
| 3 1 | 2 3 | 12 | | 0.199870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.099701 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102045 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.124633 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125061 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.129034 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.115553 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.305514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.173946
Printed all double excitations greater than 0.098705
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= 0.462627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231375 6.296023
2 0.463406 12.609929
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= 0.463406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231373 6.295968
2 0.463396 12.609655
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.910616907327196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0003 %
Double Excitation Contribution : 5.9997 %
||T1||/||T2|| : 3.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055011 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.112246 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084356 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065353 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058542 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193908
Printed all double excitations greater than 0.048989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3093 %
Double Excitation Contribution : 26.6907 %
||T1||/||T2|| : 1.6573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.811233 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.185369 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.320738 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.164169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.171242
Printed all double excitations greater than 0.103326
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231988 6.312716
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231987 6.312681
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 -124.142026456494875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0805 %
Double Excitation Contribution : 5.9195 %
||T1||/||T2|| : 3.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053352 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111750 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.084178 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065325 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058451 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.498083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1259069227 3.4261016483
2 0.4329542676 11.7812849206
3 0.4659541854 12.6792583640
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.248106291497379
@@ 3 2 -123.941058946614675
@@ 3 3 -123.908059028768832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3432 %
Double Excitation Contribution (+/-): 0.0928 % / 0.5640 %
||T1||/||T2|| : 12.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963104 |
| 3 1 | 2 3 | 12 | | -0.248282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026454 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023310 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022057 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9490 %
Double Excitation Contribution (+/-): 3.3734 % / 9.6777 %
||T1||/||T2|| : 2.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.899426 |
| 3 1 | 2 2 | 7 | | -0.209720 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.173976 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.155206 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.189811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.186493
Printed all double excitations greater than 0.072252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8098 %
Double Excitation Contribution (+/-): 11.9835 % / 33.2067 %
||T1||/||T2|| : 1.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.278094 |
| 3 1 | 1 2 | 6 | | 0.634580 |
| 3 1 | 2 2 | 7 | | -0.162131 |
| 3 1 | 2 3 | 12 | | -0.152807 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.233040 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.165713 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.315965 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.425406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.148067
Printed all double excitations greater than 0.134447
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= 0.465954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125963 3.427614
2 0.433542 11.797274
3 0.467095 12.710306
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= 0.467095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125961 3.427577
2 0.433532 11.797011
3 0.467060 12.709349
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.906953201529788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3452 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5625 %
||T1||/||T2|| : 12.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963088 |
| 3 1 | 2 3 | 12 | | -0.248380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026449 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023302 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022051 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6812 %
Double Excitation Contribution (+/-): 3.1573 % / 9.1615 %
||T1||/||T2|| : 2.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.903237 |
| 3 1 | 2 2 | 7 | | -0.210682 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168125 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.148782 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.182540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.187276
Printed all double excitations greater than 0.070196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1724 %
Double Excitation Contribution (+/-): 12.4091 % / 34.4185 %
||T1||/||T2|| : 1.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.288277 |
| 3 1 | 1 2 | 6 | | 0.617084 |
| 3 1 | 2 2 | 7 | | -0.158220 |
| 3 1 | 2 3 | 12 | | -0.154667 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.239023 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.168251 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.322213 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.434095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.145839
Printed all double excitations greater than 0.136861
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= 0.433532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126018 3.429122
2 0.434087 11.812118
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= 0.434087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126017 3.429107
2 0.434087 11.812117
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 -123.939925887018134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3474 %
Double Excitation Contribution (+/-): 0.0920 % / 0.5606 %
||T1||/||T2|| : 12.3386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963067 |
| 3 1 | 2 3 | 12 | | -0.248502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026412 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023291 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.022035 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3900 %
Double Excitation Contribution (+/-): 2.9495 % / 8.6605 %
||T1||/||T2|| : 2.7592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.906871 |
| 3 1 | 2 2 | 7 | | -0.211683 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.162113 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.142353 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.175168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.188032
Printed all double excitations greater than 0.068147
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126455 3.441013
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126455 3.441005
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 -124.247558606471287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3645 %
Double Excitation Contribution (+/-): 0.0889 % / 0.5466 %
||T1||/||T2|| : 12.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962914 |
| 3 1 | 2 3 | 12 | | -0.249397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.026211 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023230 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021935 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.441594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3538920853 9.6298935025
2 0.3623265114 9.8594059102
3 0.4111924578 11.1891159542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.020121128879907
@@ 4 2 -124.011686702832591
@@ 4 3 -123.962820756370306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0153 %
Double Excitation Contribution : 22.9847 %
||T1||/||T2|| : 1.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.606251 |
| 3 2 | 1 1 | 7 | | 0.606251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.335056 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.105804 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097883 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.097883 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.105804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.175517
Printed all double excitations greater than 0.095885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8973 %
Double Excitation Contribution : 11.1027 %
||T1||/||T2|| : 2.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.652744 |
| 3 2 | 1 1 | 7 | | -0.652744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.102857 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.080672 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.102857 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102857 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.080672 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.102857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6263 %
Double Excitation Contribution : 85.3737 %
||T1||/||T2|| : 0.4139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.240888 |
| 3 2 | 1 1 | 7 | | 0.240888 |
| 4 1 | 1 3 | 5 | | 0.157905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.853015 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.206688 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.206688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.076489
Printed all double excitations greater than 0.184796
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= 0.411192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354077 9.634912
2 0.362460 9.863037
3 0.411584 11.199759
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= 0.411584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354074 9.634856
2 0.362458 9.862994
3 0.411579 11.199623
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.962434637517688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1913 %
Double Excitation Contribution : 22.8087 %
||T1||/||T2|| : 1.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.606973 |
| 3 2 | 1 1 | 7 | | 0.606973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.333532 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.105243 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097340 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.097340 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.105243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.175717
Printed all double excitations greater than 0.095517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9862 %
Double Excitation Contribution : 11.0138 %
||T1||/||T2|| : 2.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653093 |
| 3 2 | 1 1 | 7 | | -0.653093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.102158 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.080349 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.102158 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102158 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.080349 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.102158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.188665
Printed all double excitations greater than 0.066374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5600 %
Double Excitation Contribution : 85.4400 %
||T1||/||T2|| : 0.4128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.240133 |
| 3 2 | 1 1 | 7 | | 0.240133 |
| 4 1 | 1 3 | 5 | | 0.158258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.853592 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.206965 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.206965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.076315
Printed all double excitations greater than 0.184868
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= 0.362458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354361 9.642654
2 0.362670 9.868749
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= 0.362670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354360 9.642626
2 0.362669 9.868728
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.011344138513351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4641 %
Double Excitation Contribution : 22.5359 %
||T1||/||T2|| : 1.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.608095 |
| 3 2 | 1 1 | 7 | | 0.608095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.331168 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.104403 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096527 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096527 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.104403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.176027
Printed all double excitations greater than 0.094944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1246 %
Double Excitation Contribution : 10.8754 %
||T1||/||T2|| : 2.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653635 |
| 3 2 | 1 1 | 7 | | -0.653635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.101106 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.079745 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.101106 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.101106 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.079745 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.101106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.188812
Printed all double excitations greater than 0.065956
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354405 9.643863
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.019607741676950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4887 %
Double Excitation Contribution : 22.5113 %
||T1||/||T2|| : 1.8553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.608197 |
| 3 2 | 1 1 | 7 | | 0.608197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.331076 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.104252 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096378 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096378 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.104252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.176055
Printed all double excitations greater than 0.094892
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.416675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3469990474 9.4423243999
2 0.3534332796 9.6174087633
3 0.3831509807 10.4260685464
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.027014166774919
@@ 4 2 -124.020579934614716
@@ 4 3 -123.990862233493814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9392 %
Double Excitation Contribution (+/-): 1.3823 % / 15.6785 %
||T1||/||T2|| : 2.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.630669 |
| 3 2 | 1 1 | 7 | | 0.630669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.335829 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.088254 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.088254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.182142
Printed all double excitations greater than 0.082609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3045 %
Double Excitation Contribution (+/-): 0.9084 % / 2.7872 %
||T1||/||T2|| : 5.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678550 |
| 3 2 | 1 1 | 7 | | 0.678550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.051091 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042866 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042467 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044783 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044783 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042866 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042467 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196270
Printed all double excitations greater than 0.038447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4406 %
Double Excitation Contribution (+/-): 1.7991 % / 29.7604 %
||T1||/||T2|| : 1.4726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.572628 |
| 3 2 | 1 1 | 7 | | 0.572628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.475788 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.123751 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.123751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.165458
Printed all double excitations greater than 0.112356
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= 0.383151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347284 9.450085
2 0.353531 9.620072
3 0.383590 10.438003
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= 0.383590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347283 9.450059
2 0.353534 9.620147
3 0.383586 10.437895
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.990427628936402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2613 %
Double Excitation Contribution (+/-): 1.3621 % / 15.3766 %
||T1||/||T2|| : 2.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.631907 |
| 3 2 | 1 1 | 7 | | 0.631907 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.332150 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.087337 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.087337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.182495
Printed all double excitations greater than 0.081826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3369 %
Double Excitation Contribution (+/-): 0.9019 % / 2.7612 %
||T1||/||T2|| : 5.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678684 |
| 3 2 | 1 1 | 7 | | 0.678684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050675 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042660 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042281 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044365 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044365 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042660 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042281 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0471 %
Double Excitation Contribution (+/-): 1.7973 % / 30.1557 %
||T1||/||T2|| : 1.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.570999 |
| 3 2 | 1 1 | 7 | | 0.570999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.479799 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.124863 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.124863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.164981
Printed all double excitations greater than 0.113054
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= 0.353534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347529 9.456755
2 0.353609 9.622177
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.020404708172052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5377 %
Double Excitation Contribution (+/-): 1.3450 % / 15.1173 %
||T1||/||T2|| : 2.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.632968 |
| 3 2 | 1 1 | 7 | | 0.632968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.328966 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.086540 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.086540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.182798
Printed all double excitations greater than 0.081148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3636 %
Double Excitation Contribution (+/-): 0.8969 % / 2.7395 %
||T1||/||T2|| : 5.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678790 |
| 3 2 | 1 1 | 7 | | 0.678790 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050324 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.042518 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.042132 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044015 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044015 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.042518 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042132 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038139
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347569 9.457839
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.026444003062792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5478 %
Double Excitation Contribution (+/-): 1.3437 % / 15.1085 %
||T1||/||T2|| : 2.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.633009 |
| 3 2 | 1 1 | 7 | | 0.633009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.328896 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.086527 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.086527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.182809
Printed all double excitations greater than 0.081123
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0916633997
Total MP2 energy: -124.3493960593
Total CC2 energy: -124.3566509515
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3533488 | 9.61511 | 77551.092 | 94.00 |
| ^1A1 | 2 | 0.3654957 | 9.94564 | 80217.038 | 93.33 |
| ^1A1 | 3 | 0.4195996 | 11.41789 | 92091.460 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3257419 | 8.86389 | 71492.091 | 99.07 |
| ^3A1 | 2 | 0.3359719 | 9.14226 | 73737.304 | 98.15 |
| ^3A1 | 3 | 0.3452893 | 9.39580 | 75782.243 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2325472 | 6.32793 | 51038.203 | 97.16 |
| ^1B1 | 2 | 0.4750919 | 12.92791 | 104270.625 | 93.23 |
| ^1B1 | 3 | 0.5215435 | 14.19192 | 114465.573 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1172574 | 3.19074 | 25735.016 | 99.69 |
| ^3B1 | 2 | 0.4384639 | 11.93121 | 96231.706 | 97.80 |
| ^3B1 | 3 | 0.4976597 | 13.54201 | 109223.683 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2325472 | 6.32793 | 51038.203 | 97.16 |
| ^1B2 | 2 | 0.4750919 | 12.92791 | 104270.625 | 93.23 |
| ^1B2 | 3 | 0.5215435 | 14.19192 | 114465.573 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1172574 | 3.19074 | 25735.016 | 99.69 |
| ^3B2 | 2 | 0.4384639 | 11.93121 | 96231.706 | 97.80 |
| ^3B2 | 3 | 0.4976597 | 13.54201 | 109223.683 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3533489 | 9.61511 | 77551.114 | 92.19 |
| ^1A2 | 2 | 0.3541791 | 9.63770 | 77733.335 | 92.88 |
| ^1A2 | 3 | 0.7342903 | 19.98106 | 161158.097 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3452871 | 9.39574 | 75781.767 | 97.69 |
| ^3A2 | 2 | 0.3529292 | 9.60369 | 77459.008 | 97.44 |
| ^3A2 | 3 | 0.7356556 | 20.01821 | 161457.733 | 96.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0033021716
2 ^1A1 -123.9911552300
3 ^1A1 -123.9370513805
1 ^3A1 -124.0309090125
2 ^3A1 -124.0206790727
3 ^3A1 -124.0113616411
1 ^1B1 -124.1241037841
2 ^1B1 -123.8815590246
3 ^1B1 -123.8351074195
1 ^3B1 -124.2393935916
2 ^3B1 -123.9181870349
3 ^3B1 -123.8589912315
1 ^1B2 -124.1241037841
2 ^1B2 -123.8815590246
3 ^1B2 -123.8351074195
1 ^3B2 -124.2393935916
2 ^3B2 -123.9181870349
3 ^3B2 -123.8589912315
1 ^1A2 -124.0033020721
2 ^1A2 -124.0024718135
3 ^1A2 -123.6223606274
1 ^3A2 -124.0113638123
2 ^3A2 -124.0037217403
3 ^3A2 -123.6209953822
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3566509515
Total CCSD energy: -124.3655625988
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3610330 | 9.82421 | 79237.581 | 89.70 |
| ^1A1 | 2 | 0.3853121 | 10.48488 | 84566.230 | 94.51 |
| ^1A1 | 3 | 0.4357435 | 11.85718 | 95634.642 | 83.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3350641 | 9.11756 | 73538.060 | 99.00 |
| ^3A1 | 2 | 0.3431646 | 9.33798 | 75315.918 | 97.94 |
| ^3A1 | 3 | 0.3563159 | 9.69585 | 78202.292 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2336413 | 6.35770 | 51278.339 | 94.75 |
| ^1B1 | 2 | 0.4804743 | 13.07437 | 105451.929 | 88.73 |
| ^1B1 | 3 | 0.5236583 | 14.24947 | 114929.710 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1259549 | 3.42741 | 27643.899 | 99.48 |
| ^3B1 | 2 | 0.4456803 | 12.12758 | 97815.518 | 97.44 |
| ^3B1 | 3 | 0.4980826 | 13.55352 | 109316.504 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2336413 | 6.35770 | 51278.339 | 94.75 |
| ^1B2 | 2 | 0.4804743 | 13.07437 | 105451.929 | 88.73 |
| ^1B2 | 3 | 0.5236583 | 14.24947 | 114929.710 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1259549 | 3.42741 | 27643.899 | 99.48 |
| ^3B2 | 2 | 0.4456803 | 12.12758 | 97815.518 | 97.44 |
| ^3B2 | 3 | 0.4980826 | 13.55352 | 109316.504 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3610313 | 9.82416 | 79237.221 | 85.90 |
| ^1A2 | 2 | 0.3673855 | 9.99707 | 80631.801 | 93.43 |
| ^1A2 | 3 | 0.4415939 | 12.01638 | 96918.649 | 10.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3563152 | 9.69583 | 78202.147 | 97.80 |
| ^3A2 | 2 | 0.3573119 | 9.72295 | 78420.891 | 93.88 |
| ^3A2 | 3 | 0.4166748 | 11.33830 | 91449.553 | 39.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0045296098
2 ^1A1 -123.9802505019
3 ^1A1 -123.9298191031
1 ^3A1 -124.0304985411
2 ^3A1 -124.0223980233
3 ^3A1 -124.0092467358
1 ^1B1 -124.1319212915
2 ^1B1 -123.8850882529
3 ^1B1 -123.8419043025
1 ^3B1 -124.2396077274
2 ^3B1 -123.9198823011
3 ^3B1 -123.8674799517
1 ^1B2 -124.1319212915
2 ^1B2 -123.8850882529
3 ^1B2 -123.8419043025
1 ^3B2 -124.2396077274
2 ^3B2 -123.9198823011
3 ^3B2 -123.8674799517
1 ^1A2 -124.0045312516
2 ^1A2 -123.9981770768
3 ^1A2 -123.9239687399
1 ^3A2 -124.0092473962
2 ^3A2 -124.0082507236
3 ^3A2 -123.9488877718
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3655625988
Total CC3 energy: -124.3740132142
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3544094 | 9.64397 | 77783.876 | 83.81 |
| ^1A1 | 2 | 0.3739162 | 10.17478 | 82065.109 | 91.55 |
| ^1A1 | 3 | 0.4115795 | 11.19965 | 90331.252 | 23.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3283963 | 8.93612 | 72074.645 | 98.71 |
| ^3A1 | 2 | 0.3420606 | 9.30794 | 75073.627 | 96.62 |
| ^3A1 | 3 | 0.3536226 | 9.62256 | 77611.190 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2319868 | 6.31268 | 50915.208 | 94.08 |
| ^1B1 | 2 | 0.4633963 | 12.60965 | 101703.733 | 73.31 |
| ^1B1 | 3 | 0.5181242 | 14.09888 | 113715.111 | 75.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1264546 | 3.44100 | 27753.578 | 99.36 |
| ^3B1 | 2 | 0.4340873 | 11.81212 | 95271.155 | 88.39 |
| ^3B1 | 3 | 0.4670600 | 12.70935 | 102507.823 | 53.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2319868 | 6.31268 | 50915.208 | 94.08 |
| ^1B2 | 2 | 0.4633963 | 12.60965 | 101703.733 | 73.31 |
| ^1B2 | 3 | 0.5181242 | 14.09888 | 113715.111 | 75.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1264546 | 3.44100 | 27753.578 | 99.36 |
| ^3B2 | 2 | 0.4340873 | 11.81212 | 95271.155 | 88.39 |
| ^3B2 | 3 | 0.4670600 | 12.70935 | 102507.823 | 53.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3544055 | 9.64386 | 77783.010 | 77.49 |
| ^1A2 | 2 | 0.3626691 | 9.86873 | 79596.661 | 89.12 |
| ^1A2 | 3 | 0.4115786 | 11.19962 | 90331.056 | 14.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3475692 | 9.45784 | 76282.624 | 83.55 |
| ^3A2 | 2 | 0.3536085 | 9.62218 | 77608.096 | 96.36 |
| ^3A2 | 3 | 0.3835856 | 10.43789 | 84187.304 | 68.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0196037966
2 ^1A1 -124.0000970609
3 ^1A1 -123.9624337416
1 ^3A1 -124.0456169631
2 ^3A1 -124.0319525984
3 ^3A1 -124.0203906117
1 ^1B1 -124.1420264565
2 ^1B1 -123.9106169073
3 ^1B1 -123.8558890403
1 ^3B1 -124.2475586065
2 ^3B1 -123.9399258870
3 ^3B1 -123.9069532015
1 ^1B2 -124.1420264565
2 ^1B2 -123.9106169073
3 ^1B2 -123.8558890403
1 ^3B2 -124.2475586065
2 ^3B2 -123.9399258870
3 ^3B2 -123.9069532015
1 ^1A2 -124.0196077417
2 ^1A2 -124.0113441385
3 ^1A2 -123.9624346375
1 ^3A2 -124.0264440031
2 ^3A2 -124.0204047082
3 ^3A2 -123.9904276289
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 992.910 146.538
Date and time (Linux) : Wed Oct 9 15:41:01 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 33 seconds
Total wall time used in DALTON: 2 minutes 27 seconds
Date and time (Linux) : Wed Oct 9 15:41:01 2019
Host name : nazare022.cluster
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