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BSE-PES/Data/diatomics/BF/DZ/bf_bf-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:33:06 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 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: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383992 -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 15:33:06 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.977626876 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 : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.091663399692
@ Nuclear repulsion: 16.666666666667
@ Electronic energy: -140.758330066358
@ Final gradient norm: 0.000000522548
Date and time (Linux) : Wed Oct 9 15:33:06 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 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 : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:33:06 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3552328968785048
Iter. 1: Coupled cluster CC2 energy : -124.3547427136342378
Iter. 2: Coupled cluster CC2 energy : -124.3598608922507367
Iter. 3: Coupled cluster CC2 energy : -124.3623785604315799
Iter. 4: Coupled cluster CC2 energy : -124.3625163529033273
Iter. 5: Coupled cluster CC2 energy : -124.3625032799392187
Iter. 6: Coupled cluster CC2 energy : -124.3625089371977737
Iter. 7: Coupled cluster CC2 energy : -124.3625117976993693
Iter. 8: Coupled cluster CC2 energy : -124.3625106389383888
Iter. 9: Coupled cluster CC2 energy : -124.3625105750506350
Iter. 10: Coupled cluster CC2 energy : -124.3625106787536510
Iter. 11: Coupled cluster CC2 energy : -124.3625106724669109
CC2 energy converged to within 0.10D-07 is -124.362510672467
Final 2-norm of the CC vector function: 6.26312199D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0916633997
Total MP2 energy: -124.3552328969
Total CC2 energy: -124.3625106725
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3532150240 9.6114697255
2 0.3653768390 9.9424095477
3 0.4194207912 11.4130202951
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.009295648514197
@@ 1 2 -123.997133833455948
@@ 1 3 -123.943089881263674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9960 %
Double Excitation Contribution : 6.0040 %
||T1||/||T2|| : 3.9567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673248 |
| 3 3 | 1 1 | 61 | | -0.673248 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.055045 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.055045 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.096385 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.096385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3251 %
Double Excitation Contribution : 6.6749 %
||T1||/||T2|| : 3.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.539015 |
| 2 2 | 1 1 | 56 | | 0.547741 |
| 3 3 | 1 1 | 61 | | 0.547741 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.080505 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.134326 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7001 %
Double Excitation Contribution : 5.2999 %
||T1||/||T2|| : 4.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.749372 |
| 2 2 | 1 1 | 56 | | -0.421391 |
| 3 3 | 1 1 | 61 | | -0.421391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.062671 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065435 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.109181 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046043
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3257049236 8.8628818147
2 0.3358465839 9.1388504312
3 0.3451677286 9.3924916792
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.036805748882315
@@ 1 2 -124.026664088527824
@@ 1 3 -124.017342943890242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.4295 % / 0.5072 %
||T1||/||T2|| : 10.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.818161 |
| 1 1 | 3 5 | 47 | | 0.237871 |
| 2 2 | 1 1 | 56 | | 0.352435 |
| 3 3 | 1 1 | 61 | | 0.352435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.019374 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.020853 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.020853 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.036509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1551 %
Double Excitation Contribution (+/-): 0.9397 % / 0.9052 %
||T1||/||T2|| : 7.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.416087 |
| 2 2 | 1 1 | 56 | | 0.614977 |
| 3 3 | 1 1 | 61 | | 0.614977 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.064446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6841 %
Double Excitation Contribution (+/-): 0.6355 % / 1.6804 %
||T1||/||T2|| : 6.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685413 |
| 3 3 | 1 1 | 61 | | -0.685413 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.080786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321675141 6.3175994281
2 0.4746620628 12.9162117617
3 0.5215190055 14.1912540316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.130343158334085
@@ 2 2 -123.887848609630552
@@ 2 3 -123.840991666961855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1629 %
Double Excitation Contribution : 2.8371 %
||T1||/||T2|| : 5.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.955755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.035177 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.047881 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040856 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052327 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042827 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046313 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043925 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2278 %
Double Excitation Contribution : 6.7722 %
||T1||/||T2|| : 3.7103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.074194 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.100179 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092065 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071828 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.053237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.193109
Printed all double excitations greater than 0.052047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0787 %
Double Excitation Contribution : 5.9213 %
||T1||/||T2|| : 3.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.936947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.120011 |
| 2 1 1 1 | 2 1 3 5 | 12 45 | 1684 | 0.056050 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.098046 |
| 2 1 1 1 | 2 1 4 5 | 17 45 | 1689 | 0.049737 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.061517 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.055875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1171660479 3.1882503463
2 0.4382051570 11.9241688903
3 0.4976766263 13.5424698909
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.245344624548821
@@ 2 2 -123.924305515453952
@@ 2 3 -123.864834046155408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6937 %
Double Excitation Contribution (+/-): 0.0702 % / 0.2361 %
||T1||/||T2|| : 18.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962953 |
| 2 1 | 2 5 | 22 | | -0.254993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.011970 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.015809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7960 %
Double Excitation Contribution (+/-): 0.6662 % / 1.5378 %
||T1||/||T2|| : 6.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.950603 |
| 2 1 | 2 4 | 17 | | -0.213951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.034644 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049184 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.045503 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1461 %
Double Excitation Contribution (+/-): 0.5195 % / 1.3344 %
||T1||/||T2|| : 7.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.962256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.054512 |
| 2 1 1 1 | 2 1 3 5 | 12 45 | (-) 1684 | 0.028505 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | 0.041945 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.048853 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | -0.030988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.027231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321675141 6.3175994281
2 0.4746620628 12.9162117617
3 0.5215190055 14.1912540316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.130343158334085
@@ 3 2 -123.887848609630566
@@ 3 3 -123.840991666961855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1629 %
Double Excitation Contribution : 2.8371 %
||T1||/||T2|| : 5.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.955755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.035177 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040856 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.047881 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052327 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.042827 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046313 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.043925 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2278 %
Double Excitation Contribution : 6.7722 %
||T1||/||T2|| : 3.7103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.920854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.074194 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092065 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.100179 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053237 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.071828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.193109
Printed all double excitations greater than 0.052047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0787 %
Double Excitation Contribution : 5.9213 %
||T1||/||T2|| : 3.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.936947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.061517 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.055875 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.098046 |
| 1 1 3 1 | 1 4 1 5 | 28 48 | 1814 | 0.049737 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.120011 |
| 1 1 3 1 | 6 4 1 5 | 33 48 | 1819 | 0.056050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048667
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1171660479 3.1882503463
2 0.4382051570 11.9241688903
3 0.4976766263 13.5424698909
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.245344624548821
@@ 3 2 -123.924305515453966
@@ 3 3 -123.864834046155394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6937 %
Double Excitation Contribution (+/-): 0.0702 % / 0.2361 %
||T1||/||T2|| : 18.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962953 |
| 3 1 | 2 5 | 22 | | -0.254993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.011970 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.015809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7960 %
Double Excitation Contribution (+/-): 0.6662 % / 1.5378 %
||T1||/||T2|| : 6.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.950603 |
| 3 1 | 2 4 | 17 | | -0.213951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.034644 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049422 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049184 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.045503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1461 %
Double Excitation Contribution (+/-): 0.5195 % / 1.3344 %
||T1||/||T2|| : 7.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.962256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | -0.030988 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.048853 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.054512 |
| 1 1 3 1 | 6 4 1 5 | 33 48 | (-) 1819 | 0.028505 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | -0.041945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.027231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3532151203 9.6114723474
2 0.3540610971 9.6344925481
3 0.7341331603 19.9767794864
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.009295552162342
@@ 4 2 -124.008449575324349
@@ 4 3 -123.628377512159091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1870 %
Double Excitation Contribution : 7.8130 %
||T1||/||T2|| : 3.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666738 |
| 3 2 | 1 1 | 11 | | 0.666738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.099360 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.091542 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.091542 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.099360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192028
Printed all double excitations greater than 0.055903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8806 %
Double Excitation Contribution : 7.1194 %
||T1||/||T2|| : 3.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.669087 |
| 3 2 | 1 1 | 11 | | 0.669087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.054651 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.087725 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.087725 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.054651 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.087725 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4554 %
Double Excitation Contribution : 8.5446 %
||T1||/||T2|| : 3.2716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.663772 |
| 3 2 | 2 1 | 12 | | 0.663772 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.061402 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.098963 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.091578 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.061402 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.091578 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.098963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191265
Printed all double excitations greater than 0.058462
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3451654629 9.3924300273
2 0.3527829025 9.5997111022
3 0.7354992534 20.0139527707
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.017345209553767
@@ 4 2 -124.009727769981609
@@ 4 3 -123.627011419055492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6841 %
Double Excitation Contribution (+/-): 0.6355 % / 1.6804 %
||T1||/||T2|| : 6.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.685407 |
| 3 2 | 1 1 | 11 | | 0.685407 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042401 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038383 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038383 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4411 %
Double Excitation Contribution (+/-): 0.6580 % / 1.9009 %
||T1||/||T2|| : 6.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.685419 |
| 3 2 | 1 1 | 11 | | 0.685419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048901 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040843 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.040843 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.048901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9383 %
Double Excitation Contribution (+/-): 0.9088 % / 2.1529 %
||T1||/||T2|| : 5.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.683532 |
| 3 2 | 2 1 | 12 | | 0.683532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.037503 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.049790 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.045984 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.037503 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.045984 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.049790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034995
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3625106724669109
Iter. 1: Coupled cluster CCSD energy : -124.3602935958800089
Iter. 2: Coupled cluster CCSD energy : -124.3685714529692916
Iter. 3: Coupled cluster CCSD energy : -124.3713632164000700
Iter. 4: Coupled cluster CCSD energy : -124.3710166849220116
Iter. 5: Coupled cluster CCSD energy : -124.3710137794147670
Iter. 6: Coupled cluster CCSD energy : -124.3709524876976076
Iter. 7: Coupled cluster CCSD energy : -124.3709434331786809
Iter. 8: Coupled cluster CCSD energy : -124.3709416810092705
Iter. 9: Coupled cluster CCSD energy : -124.3709422316814965
Iter. 10: Coupled cluster CCSD energy : -124.3709418557468211
Iter. 11: Coupled cluster CCSD energy : -124.3709419424843361
Iter. 12: Coupled cluster CCSD energy : -124.3709419124058400
Iter. 13: Coupled cluster CCSD energy : -124.3709419021608369
Iter. 14: Coupled cluster CCSD energy : -124.3709418958787865
CCSD energy converged to within 0.10D-07 is -124.370941895879
Final 2-norm of the CC vector function: 6.60529912D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3625106725
Total CCSD energy: -124.3709418959
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610542042 9.8247846711
2 0.3852251525 10.4825096310
3 0.4357706958 11.8579238320
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.009887691679111
@@ 1 2 -123.985716743417342
@@ 1 3 -123.935171200035526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7770 %
Double Excitation Contribution : 10.2230 %
||T1||/||T2|| : 2.9634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.656578 |
| 3 3 | 1 1 | 61 | | -0.656578 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072844 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072844 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.127782 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.066210 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.127782 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.066210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.189501
Printed all double excitations greater than 0.063947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5353 %
Double Excitation Contribution : 5.4647 %
||T1||/||T2|| : 4.1592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.774385 |
| 2 2 | 1 1 | 56 | | 0.394234 |
| 3 3 | 1 1 | 61 | | 0.394234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.049169 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077730 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060388 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059114 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059114 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.061347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194459
Printed all double excitations greater than 0.046753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0585 %
Double Excitation Contribution : 15.9415 %
||T1||/||T2|| : 2.2963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.437381 |
| 2 2 | 1 1 | 56 | | -0.544393 |
| 3 3 | 1 1 | 61 | | -0.544393 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.086059 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.198432 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.115046 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.198432 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.115046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.183367
Printed all double excitations greater than 0.079854
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3349529467 9.1145333244
2 0.3430963550 9.3361267376
3 0.3562729630 9.6946804796
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.035988949197161
@@ 1 2 -124.027845540853392
@@ 1 3 -124.014668932885257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0072 %
Double Excitation Contribution (+/-): 0.2977 % / 0.6951 %
||T1||/||T2|| : 9.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.900308 |
| 1 1 | 3 5 | 47 | | 0.262235 |
| 2 2 | 1 1 | 56 | | 0.222608 |
| 3 3 | 1 1 | 61 | | 0.222608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.029254 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.022112 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024858 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9435 %
Double Excitation Contribution (+/-): 0.7941 % / 1.2624 %
||T1||/||T2|| : 6.9012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.221435 |
| 2 2 | 1 1 | 56 | | 0.663745 |
| 3 3 | 1 1 | 61 | | 0.663745 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034173 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034173 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8113 %
Double Excitation Contribution (+/-): 0.5808 % / 1.6079 %
||T1||/||T2|| : 6.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685099 |
| 3 3 | 1 1 | 61 | | -0.685099 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.032361 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030319 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.032361 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030319 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.058328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029589
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332494086 6.3470392738
2 0.4802788663 13.0690527589
3 0.5237330125 14.2515002271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.137692487293037
@@ 2 2 -123.890663029576814
@@ 2 3 -123.847208883359500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7770 %
Double Excitation Contribution : 5.2230 %
||T1||/||T2|| : 4.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.943882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.104905 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.080299 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064939 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057655 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8272 %
Double Excitation Contribution : 11.1728 %
||T1||/||T2|| : 2.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.198149 |
| 2 1 | 1 4 | 16 | | 0.890759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106818 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.076521 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.069601 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.155098 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.082600 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.070711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.188496
Printed all double excitations greater than 0.066851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5536 %
Double Excitation Contribution : 8.4464 %
||T1||/||T2|| : 3.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.893725 |
| 2 1 | 2 5 | 22 | | 0.209909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.074744 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072925 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.093556 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.068597 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.093819 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.070513 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.082590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1257236926 3.4211157048
2 0.4455514355 12.1240712956
3 0.4981892639 13.5564194686
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.245218203234487
@@ 2 2 -123.925390460420033
@@ 2 3 -123.872752632002744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4832 %
Double Excitation Contribution (+/-): 0.0696 % / 0.4472 %
||T1||/||T2|| : 13.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961844 |
| 2 1 | 2 5 | 22 | | -0.255591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023223 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022264 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.5350 % / 2.0066 %
||T1||/||T2|| : 6.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.946687 |
| 2 1 | 2 4 | 17 | | -0.218680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035031 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.036767 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.033583 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.043763 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.038187 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.040034 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6320 %
Double Excitation Contribution (+/-): 0.3316 % / 2.0365 %
||T1||/||T2|| : 6.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.951417 |
| 1 2 | 3 1 | 28 | | -0.210935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.048051 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.046012 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.037559 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037061 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.039840 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | 0.034008 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.031988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030777
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332494086 6.3470392738
2 0.4802788663 13.0690527589
3 0.5237330125 14.2515002271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.137692487293037
@@ 3 2 -123.890663029576814
@@ 3 3 -123.847208883359500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7770 %
Double Excitation Contribution : 5.2230 %
||T1||/||T2|| : 4.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.943882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.104905 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.080299 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064939 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.057655 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8272 %
Double Excitation Contribution : 11.1728 %
||T1||/||T2|| : 2.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.198149 |
| 3 1 | 1 4 | 16 | | 0.890759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106818 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082600 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.076521 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.069601 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.155098 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.070711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.188496
Printed all double excitations greater than 0.066851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5536 %
Double Excitation Contribution : 8.4464 %
||T1||/||T2|| : 3.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.893725 |
| 3 1 | 2 5 | 22 | | 0.209909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.074744 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072925 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.093819 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.070513 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.068597 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.093556 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.082590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058125
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1257236926 3.4211157048
2 0.4455514355 12.1240712956
3 0.4981892639 13.5564194686
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.245218203234487
@@ 3 2 -123.925390460420033
@@ 3 3 -123.872752632002744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4832 %
Double Excitation Contribution (+/-): 0.0696 % / 0.4472 %
||T1||/||T2|| : 13.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961844 |
| 3 1 | 2 5 | 22 | | -0.255591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023223 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022264 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.5350 % / 2.0066 %
||T1||/||T2|| : 6.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.946687 |
| 3 1 | 2 4 | 17 | | -0.218680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035031 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.036767 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.033583 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040034 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.043763 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.038187 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6320 %
Double Excitation Contribution (+/-): 0.3316 % / 2.0365 %
||T1||/||T2|| : 6.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.951417 |
| 1 3 | 3 1 | 30 | | -0.210935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.048051 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.039840 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | 0.034008 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.037559 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.037061 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.046012 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | (-) 3061 | -0.031988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030777
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3610525791 9.8247404507
2 0.3673511904 9.9961343826
3 0.4419333901 12.0256192732
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.009889316748357
@@ 4 2 -124.003590705456261
@@ 4 3 -123.929008505781297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0139 %
Double Excitation Contribution : 13.9861 %
||T1||/||T2|| : 2.4799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.642670 |
| 3 2 | 1 1 | 11 | | 0.642670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.250170 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075120 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.185487
Printed all double excitations greater than 0.074796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4404 %
Double Excitation Contribution : 6.5596 %
||T1||/||T2|| : 3.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.670605 |
| 3 2 | 1 1 | 11 | | 0.670605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.066436 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.057946 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.066436 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.066436 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.057946 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.066436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193329
Printed all double excitations greater than 0.051224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5511 %
Double Excitation Contribution : 89.4489 %
||T1||/||T2|| : 0.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.185645 |
| 3 2 | 1 1 | 11 | | 0.185645 |
| 4 1 | 1 5 | 9 | | 0.184261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.880332 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.222770 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.222770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.064965
Printed all double excitations greater than 0.189155
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3562723529 9.6946638775
2 0.3573469835 9.7239060642
3 0.4168970274 11.3443451874
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.014669543002370
@@ 4 2 -124.013594912382047
@@ 4 3 -123.954044868521535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8113 %
Double Excitation Contribution (+/-): 0.5807 % / 1.6080 %
||T1||/||T2|| : 6.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.685102 |
| 3 2 | 1 1 | 11 | | 0.685102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032113 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.032360 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.030324 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.032360 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.030324 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9400 %
Double Excitation Contribution (+/-): 0.6587 % / 5.4014 %
||T1||/||T2|| : 3.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.672373 |
| 3 2 | 1 1 | 11 | | 0.672373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.176893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8985 %
Double Excitation Contribution (+/-): 1.3834 % / 59.7181 %
||T1||/||T2|| : 0.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.432761 |
| 3 2 | 1 1 | 11 | | 0.432761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.711127 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.191064 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.191064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.124737
Printed all double excitations greater than 0.156335
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3709418958787865
Iter. 1: Coupled cluster CC3 energy : -124.3793200895045032
Iter. 2: Coupled cluster CC3 energy : -124.3786858163686304
Iter. 3: Coupled cluster CC3 energy : -124.3793372521255947
Iter. 4: Coupled cluster CC3 energy : -124.3794914205672910
Iter. 5: Coupled cluster CC3 energy : -124.3794968294992742
Iter. 6: Coupled cluster CC3 energy : -124.3794903874494366
Iter. 7: Coupled cluster CC3 energy : -124.3794908251391149
Iter. 8: Coupled cluster CC3 energy : -124.3794906012794570
Iter. 9: Coupled cluster CC3 energy : -124.3794906100695243
CC3 energy converged to within 0.10D-07 is -124.379490610070
Final 2-norm of the CC vector function: 1.97557162D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3709418959
Total CC3 energy: -124.3794906101
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.435771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3538251989 9.6280734294
2 0.3732520694 10.1567054682
3 0.4106264832 11.1737150019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.025665411207186
@@ 1 2 -124.006238540646251
@@ 1 3 -123.968864126841993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3660 %
Double Excitation Contribution : 16.6340 %
||T1||/||T2|| : 2.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.630695 |
| 3 3 | 1 1 | 61 | | -0.630695 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105892 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.105892 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.175913 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.087836 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.175913 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.182610
Printed all double excitations greater than 0.081569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4187 %
Double Excitation Contribution : 8.5813 %
||T1||/||T2|| : 3.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.765521 |
| 2 2 | 1 1 | 56 | | 0.383179 |
| 3 3 | 1 1 | 61 | | 0.383179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077954 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.061464 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.083503 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.083503 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067492 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.115277 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.067492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191226
Printed all double excitations greater than 0.058588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4038 %
Double Excitation Contribution : 76.5962 %
||T1||/||T2|| : 0.5528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.197817 |
| 2 2 | 1 1 | 56 | | 0.305310 |
| 3 3 | 1 1 | 61 | | -0.305310 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.535602 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.260083 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.535602 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.260083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.096755
Printed all double excitations greater than 0.175039
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= 0.410626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353977 9.632210
2 0.373482 10.162972
3 0.410951 11.182542
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= 0.410951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353977 9.632198
2 0.373481 10.162924
3 0.410947 11.182435
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 -123.968543685485400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4706 %
Double Excitation Contribution : 16.5294 %
||T1||/||T2|| : 2.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.631116 |
| 3 3 | 1 1 | 61 | | -0.631116 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105381 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.105381 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.175186 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.087516 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.175186 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.182725
Printed all double excitations greater than 0.081313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4761 %
Double Excitation Contribution : 8.5239 %
||T1||/||T2|| : 3.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.765468 |
| 2 2 | 1 1 | 56 | | 0.383609 |
| 3 3 | 1 1 | 61 | | 0.383609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077955 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.061475 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.083151 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.083151 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067060 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.114264 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.067060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3306 %
Double Excitation Contribution : 76.6694 %
||T1||/||T2|| : 0.5516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.198241 |
| 2 2 | 1 1 | 56 | | 0.304617 |
| 3 3 | 1 1 | 61 | | -0.304617 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.536051 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.260436 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.536051 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.260436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.096603
Printed all double excitations greater than 0.175122
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= 0.373481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354196 9.638156
2 0.373804 10.171726
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= 0.373804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354196 9.638152
2 0.373802 10.171681
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 -124.005688196933193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6218 %
Double Excitation Contribution : 16.3782 %
||T1||/||T2|| : 2.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.631727 |
| 3 3 | 1 1 | 61 | | -0.631727 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104677 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.104677 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.174139 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.087056 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.174139 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.182890
Printed all double excitations greater than 0.080940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5606 %
Double Excitation Contribution : 8.4394 %
||T1||/||T2|| : 3.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.765835 |
| 2 2 | 1 1 | 56 | | 0.383810 |
| 3 3 | 1 1 | 61 | | 0.383810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.078012 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.061502 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.082632 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.082632 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.066362 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.112723 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.066362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191375
Printed all double excitations greater than 0.058101
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354307 9.641174
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354307 9.641173
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 -124.025184012720217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6813 %
Double Excitation Contribution : 16.3187 %
||T1||/||T2|| : 2.2645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.631974 |
| 3 3 | 1 1 | 61 | | -0.631974 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104315 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.104315 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.173831 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.086936 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.173831 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.086936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.182955
Printed all double excitations greater than 0.080793
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.356273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3281280230 8.9288177027
2 0.3419920905 9.3060781716
3 0.3535762669 9.6212996463
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.051362587115662
@@ 1 2 -124.037498519559620
@@ 1 3 -124.025914343165411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.3315 % / 0.9651 %
||T1||/||T2|| : 8.7252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.940219 |
| 1 1 | 3 5 | 47 | | 0.266834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031218 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023705 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027527 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027527 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023416 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
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 : 9.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6108 %
Double Excitation Contribution (+/-): 1.6397 % / 1.7495 %
||T1||/||T2|| : 5.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671778 |
| 3 3 | 1 1 | 61 | | 0.671778 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039209 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.044739 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039209 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.044739 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3644 %
Double Excitation Contribution (+/-): 0.8956 % / 2.7400 %
||T1||/||T2|| : 5.1484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678764 |
| 3 3 | 1 1 | 61 | | -0.678764 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042454 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042042 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042454 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042042 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.094478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038135
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= 0.353576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328137 8.929064
2 0.341975 9.305626
3 0.353560 9.620851
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.025930817129790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.3317 % / 0.9649 %
||T1||/||T2|| : 8.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.940173 |
| 1 1 | 3 5 | 47 | | 0.266821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031217 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023704 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027539 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027539 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023409 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6108 %
Double Excitation Contribution (+/-): 1.6395 % / 1.7497 %
||T1||/||T2|| : 5.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671758 |
| 3 3 | 1 1 | 61 | | 0.671758 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039203 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.044745 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039203 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.044745 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3644 %
Double Excitation Contribution (+/-): 0.8956 % / 2.7400 %
||T1||/||T2|| : 5.1484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678764 |
| 3 3 | 1 1 | 61 | | -0.678764 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042454 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042042 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042454 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042042 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.094478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038135
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= 0.341975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328194 8.930625
2 0.342010 9.306579
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.037480120760463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7050 %
Double Excitation Contribution (+/-): 0.3313 % / 0.9637 %
||T1||/||T2|| : 8.7303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.940130 |
| 1 1 | 3 5 | 47 | | 0.266822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031213 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023702 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027524 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027524 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023389 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6223 %
Double Excitation Contribution (+/-): 1.6310 % / 1.7467 %
||T1||/||T2|| : 5.3484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.671772 |
| 3 3 | 1 1 | 61 | | 0.671772 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039136 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.044682 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039136 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.044682 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.081835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036757
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328261 8.932447
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.051229200573047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7073 %
Double Excitation Contribution (+/-): 0.3304 % / 0.9623 %
||T1||/||T2|| : 8.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.940116 |
| 1 1 | 3 5 | 47 | | 0.266853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031210 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023700 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.027478 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.027478 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023360 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022739
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307571978 6.2792227675
2 0.4623260211 12.5805309913
3 0.5180874070 14.0978754855
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.148733412308118
@@ 2 2 -123.917164588936757
@@ 2 3 -123.861403203096557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9970 %
Double Excitation Contribution : 6.0030 %
||T1||/||T2|| : 3.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055385 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112106 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084072 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065348 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058544 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5445 %
Double Excitation Contribution : 27.4555 %
||T1||/||T2|| : 1.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.807610 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.327110 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.190253 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.167938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.170346
Printed all double excitations greater than 0.104796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3542 %
Double Excitation Contribution : 24.6458 %
||T1||/||T2|| : 1.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.812093 |
| 1 2 | 3 1 | 28 | | 0.185731 |
| 2 1 | 2 5 | 22 | | 0.200451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100971 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.124606 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.102070 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.126421 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.129013 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.308398 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.117100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.173614
Printed all double excitations greater than 0.099289
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= 0.518087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230775 6.279708
2 0.462410 12.582822
3 0.518135 14.099166
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.861355787726680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2797 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 1 | 1 5 | 21 | | 0.942614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055339 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112099 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084074 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065346 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058538 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
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 : 12.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6200 %
Double Excitation Contribution : 27.3800 %
||T1||/||T2|| : 1.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.808012 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.326522 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.189777 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.167600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.170435
Printed all double excitations greater than 0.104652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4859 %
Double Excitation Contribution : 24.5141 %
||T1||/||T2|| : 1.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.812759 |
| 1 2 | 3 1 | 28 | | 0.185801 |
| 2 1 | 2 5 | 22 | | 0.200607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100775 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.124561 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.101994 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.125797 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.128936 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.307028 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.116455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.173765
Printed all double excitations greater than 0.099023
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= 0.462410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230944 6.284302
2 0.463191 12.604073
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= 0.463191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230942 6.284246
2 0.463181 12.603799
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 -123.916309521620875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0209 %
Double Excitation Contribution : 5.9791 %
||T1||/||T2|| : 3.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054869 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111980 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084038 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065338 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058512 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193929
Printed all double excitations greater than 0.048904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3445 %
Double Excitation Contribution : 26.6555 %
||T1||/||T2|| : 1.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.811887 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.320508 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.185301 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.164086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.171283
Printed all double excitations greater than 0.103258
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231560 6.301056
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231558 6.301020
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 -124.147932364826644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1011 %
Double Excitation Contribution : 5.8989 %
||T1||/||T2|| : 3.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053211 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111478 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.083858 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065309 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058421 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048575
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.498189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1256656776 3.4195370343
2 0.4327846127 11.7766683774
3 0.4656658876 12.6714133802
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.253824932501132
@@ 2 2 -123.946705997331648
@@ 2 3 -123.913824722497296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3441 %
Double Excitation Contribution (+/-): 0.0933 % / 0.5627 %
||T1||/||T2|| : 12.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963015 |
| 2 1 | 2 5 | 22 | | -0.248632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026409 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023176 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021983 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8751 %
Double Excitation Contribution (+/-): 3.3928 % / 9.7321 %
||T1||/||T2|| : 2.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.898986 |
| 2 1 | 2 4 | 17 | | -0.209833 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.155821 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.174529 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.190657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.186414
Printed all double excitations greater than 0.072457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9485 %
Double Excitation Contribution (+/-): 11.9384 % / 33.1131 %
||T1||/||T2|| : 1.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.274695 |
| 2 1 | 1 4 | 16 | | 0.637160 |
| 2 1 | 2 4 | 17 | | -0.162879 |
| 2 1 | 2 5 | 22 | | -0.152632 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.165468 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.315245 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.232381 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.424746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.148254
Printed all double excitations greater than 0.134241
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= 0.465666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125722 3.421082
2 0.433382 11.792917
3 0.466821 12.702852
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= 0.466821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125721 3.421044
2 0.433372 11.792647
3 0.466786 12.701882
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.912705016017696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0929 % / 0.5610 %
||T1||/||T2|| : 12.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962999 |
| 2 1 | 2 5 | 22 | | -0.248732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026396 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023167 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021976 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6246 %
Double Excitation Contribution (+/-): 3.1717 % / 9.2037 %
||T1||/||T2|| : 2.6609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.902886 |
| 2 1 | 2 4 | 17 | | -0.210839 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.149278 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.168529 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.183242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.187216
Printed all double excitations greater than 0.070357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2710 %
Double Excitation Contribution (+/-): 12.3736 % / 34.3554 %
||T1||/||T2|| : 1.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.284818 |
| 2 1 | 1 4 | 16 | | 0.619510 |
| 2 1 | 2 4 | 17 | | -0.158928 |
| 2 1 | 2 5 | 22 | | -0.154513 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168024 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.321643 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.238573 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.433633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.145974
Printed all double excitations greater than 0.136717
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= 0.433372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125778 3.422586
2 0.433927 11.807745
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= 0.433927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125777 3.422571
2 0.433927 11.807744
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 -123.945563971144139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3483 %
Double Excitation Contribution (+/-): 0.0925 % / 0.5592 %
||T1||/||T2|| : 12.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962979 |
| 2 1 | 2 5 | 22 | | -0.248848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026372 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023154 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021962 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3390 %
Double Excitation Contribution (+/-): 2.9629 % / 8.6981 %
||T1||/||T2|| : 2.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.906555 |
| 2 1 | 2 4 | 17 | | -0.211796 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.142828 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.162581 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.175795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.187978
Printed all double excitations greater than 0.068296
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126217 3.434532
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126216 3.434523
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 -124.253274206156533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3654 %
Double Excitation Contribution (+/-): 0.0894 % / 0.5452 %
||T1||/||T2|| : 12.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962825 |
| 2 1 | 2 5 | 22 | | -0.249748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026163 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023095 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021860 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015932
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307571978 6.2792227675
2 0.4623260211 12.5805309913
3 0.5180874070 14.0978754855
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.148733412308133
@@ 3 2 -123.917164588936757
@@ 3 3 -123.861403203096557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9970 %
Double Excitation Contribution : 6.0030 %
||T1||/||T2|| : 3.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055385 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112106 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084072 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065348 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058544 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5445 %
Double Excitation Contribution : 27.4555 %
||T1||/||T2|| : 1.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.807610 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.190253 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.327110 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.167938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.170346
Printed all double excitations greater than 0.104796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3542 %
Double Excitation Contribution : 24.6458 %
||T1||/||T2|| : 1.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.812093 |
| 1 3 | 3 1 | 30 | | 0.185731 |
| 3 1 | 2 5 | 22 | | 0.200451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100971 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.129013 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.102070 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.126421 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.124606 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.117100 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.308398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.173614
Printed all double excitations greater than 0.099289
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= 0.518087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230775 6.279708
2 0.462410 12.582822
3 0.518135 14.099166
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.861355787726680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2797 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 | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055339 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.112099 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084074 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065346 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058538 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
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 : 12.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6200 %
Double Excitation Contribution : 27.3800 %
||T1||/||T2|| : 1.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.808012 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.189777 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.326522 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.167600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.170435
Printed all double excitations greater than 0.104652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4859 %
Double Excitation Contribution : 24.5141 %
||T1||/||T2|| : 1.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.812759 |
| 1 3 | 3 1 | 30 | | 0.185801 |
| 3 1 | 2 5 | 22 | | 0.200607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.100775 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.128936 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.101994 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.125797 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.124561 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.116455 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.307028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.173765
Printed all double excitations greater than 0.099023
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= 0.462410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230944 6.284302
2 0.463191 12.604073
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= 0.463191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230942 6.284246
2 0.463181 12.603799
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 -123.916309521620875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0209 %
Double Excitation Contribution : 5.9791 %
||T1||/||T2|| : 3.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054869 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111980 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.084038 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065338 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058512 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193929
Printed all double excitations greater than 0.048904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3445 %
Double Excitation Contribution : 26.6555 %
||T1||/||T2|| : 1.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.811887 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.185301 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.320508 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.164086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.171283
Printed all double excitations greater than 0.103258
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231560 6.301056
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231558 6.301020
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 -124.147932364826644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1011 %
Double Excitation Contribution : 5.8989 %
||T1||/||T2|| : 3.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053211 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.111478 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.083858 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065309 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058421 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048575
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.498189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1256656776 3.4195370343
2 0.4327846127 11.7766683774
3 0.4656658876 12.6714133802
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.253824932501146
@@ 3 2 -123.946705997331648
@@ 3 3 -123.913824722497296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3441 %
Double Excitation Contribution (+/-): 0.0933 % / 0.5627 %
||T1||/||T2|| : 12.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963015 |
| 3 1 | 2 5 | 22 | | -0.248632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026409 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023176 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021983 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8751 %
Double Excitation Contribution (+/-): 3.3928 % / 9.7321 %
||T1||/||T2|| : 2.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.898986 |
| 3 1 | 2 4 | 17 | | -0.209833 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.174529 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.155821 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.190657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.186414
Printed all double excitations greater than 0.072457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9485 %
Double Excitation Contribution (+/-): 11.9384 % / 33.1131 %
||T1||/||T2|| : 1.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.274695 |
| 3 1 | 1 4 | 16 | | 0.637160 |
| 3 1 | 2 4 | 17 | | -0.162879 |
| 3 1 | 2 5 | 22 | | -0.152632 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.232381 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.165468 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.315245 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.424746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.148254
Printed all double excitations greater than 0.134241
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= 0.465666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125722 3.421082
2 0.433382 11.792917
3 0.466821 12.702852
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= 0.466821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125721 3.421044
2 0.433372 11.792647
3 0.466786 12.701882
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.912705016017696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0929 % / 0.5610 %
||T1||/||T2|| : 12.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962999 |
| 3 1 | 2 5 | 22 | | -0.248732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026396 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023167 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021976 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6246 %
Double Excitation Contribution (+/-): 3.1717 % / 9.2037 %
||T1||/||T2|| : 2.6609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.902886 |
| 3 1 | 2 4 | 17 | | -0.210839 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168529 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.149278 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.183242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.187216
Printed all double excitations greater than 0.070357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2710 %
Double Excitation Contribution (+/-): 12.3736 % / 34.3554 %
||T1||/||T2|| : 1.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.284818 |
| 3 1 | 1 4 | 16 | | 0.619510 |
| 3 1 | 2 4 | 17 | | -0.158928 |
| 3 1 | 2 5 | 22 | | -0.154513 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.238573 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.168024 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.321643 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.433633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.145974
Printed all double excitations greater than 0.136717
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= 0.433372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125778 3.422586
2 0.433927 11.807745
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= 0.433927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125777 3.422571
2 0.433927 11.807744
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 -123.945563971144139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3483 %
Double Excitation Contribution (+/-): 0.0925 % / 0.5592 %
||T1||/||T2|| : 12.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962979 |
| 3 1 | 2 5 | 22 | | -0.248848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026372 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023154 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021962 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3390 %
Double Excitation Contribution (+/-): 2.9629 % / 8.6981 %
||T1||/||T2|| : 2.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.906555 |
| 3 1 | 2 4 | 17 | | -0.211796 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.162581 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.142828 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.175795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.187978
Printed all double excitations greater than 0.068296
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126217 3.434532
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126216 3.434523
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 -124.253274206156533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3654 %
Double Excitation Contribution (+/-): 0.0894 % / 0.5452 %
||T1||/||T2|| : 12.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962825 |
| 3 1 | 2 5 | 22 | | -0.249748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.026163 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023095 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021860 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015932
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.441933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3537863036 9.6270150347
2 0.3622874515 9.8583430378
3 0.4105466096 11.1715415309
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.025704306499790
@@ 4 2 -124.017203158548980
@@ 4 3 -123.968944000433268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8057 %
Double Excitation Contribution : 23.1943 %
||T1||/||T2|| : 1.8197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.605363 |
| 3 2 | 1 1 | 11 | | 0.605363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.338100 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.105727 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.097825 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097825 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.105727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.175278
Printed all double excitations greater than 0.096321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8943 %
Double Excitation Contribution : 11.1057 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.652697 |
| 3 2 | 1 1 | 11 | | 0.652697 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.102944 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.080581 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102944 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.102944 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.080581 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.102944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8192 %
Double Excitation Contribution : 85.1808 %
||T1||/||T2|| : 0.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.242987 |
| 3 2 | 1 1 | 11 | | 0.242987 |
| 4 1 | 1 5 | 9 | | 0.157265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851849 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.206791 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.206791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.076992
Printed all double excitations greater than 0.184587
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= 0.410547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353976 9.632172
2 0.362424 9.862054
3 0.410952 11.182559
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= 0.410952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353974 9.632113
2 0.362422 9.862010
3 0.410946 11.182418
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 -123.968544295467368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9914 %
Double Excitation Contribution : 23.0086 %
||T1||/||T2|| : 1.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.606126 |
| 3 2 | 1 1 | 11 | | 0.606126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.336481 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.105148 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.097266 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097266 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.105148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.175490
Printed all double excitations greater than 0.095935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9864 %
Double Excitation Contribution : 11.0136 %
||T1||/||T2|| : 2.8425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.653056 |
| 3 2 | 1 1 | 11 | | 0.653056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.102218 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.080246 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102218 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.102218 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.080246 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.102218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.188665
Printed all double excitations greater than 0.066373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7478 %
Double Excitation Contribution : 85.2522 %
||T1||/||T2|| : 0.4159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.242186 |
| 3 2 | 1 1 | 11 | | 0.242186 |
| 4 1 | 1 5 | 9 | | 0.157629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.852461 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.207082 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.207082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.076806
Printed all double excitations greater than 0.184664
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= 0.362422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354258 9.639861
2 0.362631 9.867700
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= 0.362631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354257 9.639833
2 0.362631 9.867679
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 -124.016860061107238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2657 %
Double Excitation Contribution : 22.7343 %
||T1||/||T2|| : 1.8435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.607255 |
| 3 2 | 1 1 | 11 | | 0.607255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.334094 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.104323 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096468 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096468 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.104323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.175802
Printed all double excitations greater than 0.095361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1234 %
Double Excitation Contribution : 10.8766 %
||T1||/||T2|| : 2.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.653593 |
| 3 2 | 1 1 | 11 | | 0.653593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.101179 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.079645 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.101179 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.101179 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.079645 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.101179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.188810
Printed all double excitations greater than 0.065960
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354303 9.641085
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.025187252538430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2906 %
Double Excitation Contribution : 22.7094 %
||T1||/||T2|| : 1.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.607359 |
| 3 2 | 1 1 | 11 | | 0.607359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.333999 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.104171 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096317 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096317 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.104171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.175830
Printed all double excitations greater than 0.095309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.416897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3466841509 9.4337556298
2 0.3533959014 9.6163916499
3 0.3826166328 10.4115281997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.032806459164647
@@ 4 2 -124.026094708717125
@@ 4 3 -123.996873977289212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4613 %
Double Excitation Contribution (+/-): 1.3906 % / 16.1481 %
||T1||/||T2|| : 2.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.628815 |
| 3 2 | 1 1 | 11 | | 0.628815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.341870 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.090083 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.090083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.181616
Printed all double excitations greater than 0.083758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3062 %
Double Excitation Contribution (+/-): 0.9063 % / 2.7876 %
||T1||/||T2|| : 5.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678522 |
| 3 2 | 1 1 | 11 | | 0.678522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.051135 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042781 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042429 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044815 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044815 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042781 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042429 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2533 %
Double Excitation Contribution (+/-): 1.7578 % / 28.9889 %
||T1||/||T2|| : 1.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.575990 |
| 3 2 | 1 1 | 11 | | 0.575990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.468788 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.122317 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.122317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.166437
Printed all double excitations greater than 0.110899
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= 0.382617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346982 9.441858
2 0.353494 9.619069
3 0.383064 10.423696
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= 0.383064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346981 9.441828
2 0.353497 9.619145
3 0.383060 10.423588
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 -123.996430780091487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8024 %
Double Excitation Contribution (+/-): 1.3700 % / 15.8276 %
||T1||/||T2|| : 2.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.630128 |
| 3 2 | 1 1 | 11 | | 0.630128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.338034 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.089111 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.089111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.181992
Printed all double excitations greater than 0.082940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3392 %
Double Excitation Contribution (+/-): 0.9001 % / 2.7607 %
||T1||/||T2|| : 5.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678656 |
| 3 2 | 1 1 | 11 | | 0.678656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050707 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042591 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042234 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044381 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044381 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042591 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042234 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8614 %
Double Excitation Contribution (+/-): 1.7550 % / 29.3835 %
||T1||/||T2|| : 1.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.574380 |
| 3 2 | 1 1 | 11 | | 0.574380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.472852 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.123452 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.123452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.165966
Printed all double excitations greater than 0.111604
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= 0.353497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347228 9.448547
2 0.353570 9.621134
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.025920421463553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0870 %
Double Excitation Contribution (+/-): 1.3529 % / 15.5601 %
||T1||/||T2|| : 2.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.631226 |
| 3 2 | 1 1 | 11 | | 0.631226 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.334794 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.088295 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.088295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.182304
Printed all double excitations greater than 0.082251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3655 %
Double Excitation Contribution (+/-): 0.8953 % / 2.7393 %
||T1||/||T2|| : 5.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678761 |
| 3 2 | 1 1 | 11 | | 0.678761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050362 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042452 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042084 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044036 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044036 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042452 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042084 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038129
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347270 9.449710
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.032220141324444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0974 %
Double Excitation Contribution (+/-): 1.3516 % / 15.5510 %
||T1||/||T2|| : 2.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.631267 |
| 3 2 | 1 1 | 11 | | 0.631267 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.334724 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.088283 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.088283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.182316
Printed all double excitations greater than 0.082225
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0916633997
Total MP2 energy: -124.3552328969
Total CC2 energy: -124.3625106725
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3532150 | 9.61147 | 77521.736 | 94.00 |
| ^1A1 | 2 | 0.3653768 | 9.94241 | 80190.946 | 93.33 |
| ^1A1 | 3 | 0.4194208 | 11.41302 | 92052.223 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3257049 | 8.86288 | 71483.967 | 99.06 |
| ^3A1 | 2 | 0.3358466 | 9.13885 | 73709.805 | 98.16 |
| ^3A1 | 3 | 0.3451677 | 9.39249 | 75755.559 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2321675 | 6.31760 | 50954.879 | 97.16 |
| ^1B1 | 2 | 0.4746621 | 12.91621 | 104176.280 | 93.23 |
| ^1B1 | 3 | 0.5215190 | 14.19125 | 114460.190 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1171660 | 3.18825 | 25714.975 | 99.69 |
| ^3B1 | 2 | 0.4382052 | 11.92417 | 96174.914 | 97.80 |
| ^3B1 | 3 | 0.4976766 | 13.54247 | 109227.393 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2321675 | 6.31760 | 50954.879 | 97.16 |
| ^1B2 | 2 | 0.4746621 | 12.91621 | 104176.280 | 93.23 |
| ^1B2 | 3 | 0.5215190 | 14.19125 | 114460.190 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1171660 | 3.18825 | 25714.975 | 99.69 |
| ^3B2 | 2 | 0.4382052 | 11.92417 | 96174.914 | 97.80 |
| ^3B2 | 3 | 0.4976766 | 13.54247 | 109227.393 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3532151 | 9.61147 | 77521.758 | 92.19 |
| ^1A2 | 2 | 0.3540611 | 9.63449 | 77707.428 | 92.88 |
| ^1A2 | 3 | 0.7341332 | 19.97678 | 161123.603 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3451655 | 9.39243 | 75755.062 | 97.68 |
| ^3A2 | 2 | 0.3527829 | 9.59971 | 77426.897 | 97.44 |
| ^3A2 | 3 | 0.7354993 | 20.01395 | 161423.426 | 96.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0092956485
2 ^1A1 -123.9971338335
3 ^1A1 -123.9430898813
1 ^3A1 -124.0368057489
2 ^3A1 -124.0266640885
3 ^3A1 -124.0173429439
1 ^1B1 -124.1303431583
2 ^1B1 -123.8878486096
3 ^1B1 -123.8409916670
1 ^3B1 -124.2453446245
2 ^3B1 -123.9243055155
3 ^3B1 -123.8648340462
1 ^1B2 -124.1303431583
2 ^1B2 -123.8878486096
3 ^1B2 -123.8409916670
1 ^3B2 -124.2453446245
2 ^3B2 -123.9243055155
3 ^3B2 -123.8648340462
1 ^1A2 -124.0092955522
2 ^1A2 -124.0084495753
3 ^1A2 -123.6283775122
1 ^3A2 -124.0173452096
2 ^3A2 -124.0097277700
3 ^3A2 -123.6270114191
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3625106725
Total CCSD energy: -124.3709418959
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3610542 | 9.82478 | 79242.238 | 89.78 |
| ^1A1 | 2 | 0.3852252 | 10.48251 | 84547.148 | 94.54 |
| ^1A1 | 3 | 0.4357707 | 11.85792 | 95640.612 | 84.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3349529 | 9.11453 | 73513.674 | 99.01 |
| ^3A1 | 2 | 0.3430964 | 9.33613 | 75300.945 | 97.94 |
| ^3A1 | 3 | 0.3562730 | 9.69468 | 78192.876 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2332494 | 6.34704 | 51192.327 | 94.78 |
| ^1B1 | 2 | 0.4802789 | 13.06905 | 105409.026 | 88.83 |
| ^1B1 | 3 | 0.5237330 | 14.25150 | 114946.109 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1257237 | 3.42112 | 27593.161 | 99.48 |
| ^3B1 | 2 | 0.4455514 | 12.12407 | 97787.236 | 97.46 |
| ^3B1 | 3 | 0.4981893 | 13.55642 | 109339.904 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2332494 | 6.34704 | 51192.327 | 94.78 |
| ^1B2 | 2 | 0.4802789 | 13.06905 | 105409.026 | 88.83 |
| ^1B2 | 3 | 0.5237330 | 14.25150 | 114946.109 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1257237 | 3.42112 | 27593.161 | 99.48 |
| ^3B2 | 2 | 0.4455514 | 12.12407 | 97787.236 | 97.46 |
| ^3B2 | 3 | 0.4981893 | 13.55642 | 109339.904 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3610526 | 9.82474 | 79241.881 | 86.01 |
| ^1A2 | 2 | 0.3673512 | 9.99613 | 80624.266 | 93.44 |
| ^1A2 | 3 | 0.4419334 | 12.02562 | 96993.167 | 10.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3562724 | 9.69466 | 78192.743 | 97.81 |
| ^3A2 | 2 | 0.3573470 | 9.72391 | 78428.597 | 93.94 |
| ^3A2 | 3 | 0.4168970 | 11.34435 | 91498.321 | 38.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0098876917
2 ^1A1 -123.9857167434
3 ^1A1 -123.9351712000
1 ^3A1 -124.0359889492
2 ^3A1 -124.0278455409
3 ^3A1 -124.0146689329
1 ^1B1 -124.1376924873
2 ^1B1 -123.8906630296
3 ^1B1 -123.8472088834
1 ^3B1 -124.2452182032
2 ^3B1 -123.9253904604
3 ^3B1 -123.8727526320
1 ^1B2 -124.1376924873
2 ^1B2 -123.8906630296
3 ^1B2 -123.8472088834
1 ^3B2 -124.2452182032
2 ^3B2 -123.9253904604
3 ^3B2 -123.8727526320
1 ^1A2 -124.0098893167
2 ^1A2 -124.0035907055
3 ^1A2 -123.9290085058
1 ^3A2 -124.0146695430
2 ^3A2 -124.0135949124
3 ^3A2 -123.9540448685
Total SCF energy: -124.0916633997
Total RSTAR energy: -124.3709418959
Total CC3 energy: -124.3794906101
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3543066 | 9.64117 | 77761.309 | 83.68 |
| ^1A1 | 2 | 0.3738024 | 10.17168 | 82040.146 | 91.56 |
| ^1A1 | 3 | 0.4109469 | 11.18243 | 90192.424 | 23.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3282614 | 8.93245 | 72045.051 | 98.71 |
| ^3A1 | 2 | 0.3420105 | 9.30658 | 75062.625 | 96.62 |
| ^3A1 | 3 | 0.3535598 | 9.62085 | 77597.405 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2315582 | 6.30102 | 50821.160 | 94.10 |
| ^1B1 | 2 | 0.4631811 | 12.60380 | 101656.498 | 73.34 |
| ^1B1 | 3 | 0.5181348 | 14.09917 | 113717.448 | 75.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1262164 | 3.43452 | 27701.298 | 99.37 |
| ^3B1 | 2 | 0.4339266 | 11.80774 | 95235.888 | 88.34 |
| ^3B1 | 3 | 0.4667856 | 12.70188 | 102447.595 | 53.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2315582 | 6.30102 | 50821.160 | 94.10 |
| ^1B2 | 2 | 0.4631811 | 12.60380 | 101656.498 | 73.34 |
| ^1B2 | 3 | 0.5181348 | 14.09917 | 113717.448 | 75.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1262164 | 3.43452 | 27701.298 | 99.37 |
| ^3B2 | 2 | 0.4339266 | 11.80774 | 95235.888 | 88.34 |
| ^3B2 | 3 | 0.4667856 | 12.70188 | 102447.595 | 53.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3543034 | 9.64108 | 77760.598 | 77.29 |
| ^1A2 | 2 | 0.3626305 | 9.86768 | 79588.205 | 89.12 |
| ^1A2 | 3 | 0.4109463 | 11.18242 | 90192.290 | 14.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3472705 | 9.44971 | 76217.057 | 83.10 |
| ^3A2 | 2 | 0.3535702 | 9.62113 | 77599.686 | 96.37 |
| ^3A2 | 3 | 0.3830598 | 10.42359 | 84071.914 | 68.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0251840127
2 ^1A1 -124.0056881969
3 ^1A1 -123.9685436855
1 ^3A1 -124.0512292006
2 ^3A1 -124.0374801208
3 ^3A1 -124.0259308171
1 ^1B1 -124.1479323648
2 ^1B1 -123.9163095216
3 ^1B1 -123.8613557877
1 ^3B1 -124.2532742062
2 ^3B1 -123.9455639711
3 ^3B1 -123.9127050160
1 ^1B2 -124.1479323648
2 ^1B2 -123.9163095216
3 ^1B2 -123.8613557877
1 ^3B2 -124.2532742062
2 ^3B2 -123.9455639711
3 ^3B2 -123.9127050160
1 ^1A2 -124.0251872525
2 ^1A2 -124.0168600611
3 ^1A2 -123.9685442955
1 ^3A2 -124.0322201413
2 ^3A2 -124.0259204215
3 ^3A2 -123.9964307801
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1686.133 221.589
Date and time (Linux) : Wed Oct 9 15:36:48 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 minutes 6 seconds
Total wall time used in DALTON: 3 minutes 42 seconds
Date and time (Linux) : Wed Oct 9 15:36:48 2019
Host name : nazare063.cluster
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