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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:35:31 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.40357083 Isotope 1
5 : 0.00000000 0.00000000 -0.69642917 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 -0.6964291741
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.361739 0.000000 1.000000 0.000000
IC 2.361739 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213986.01 MHz ( 7.137805 cm-1)
@ Nuclear repulsion energy : 40.909090909091 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 0.14999156 0.38124050 1.27168142
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 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
-26.402679 -7.950611 -1.741053 -0.709081 -0.281738
-0.099937
Huckel EWMO eigenvalues for symmetry : 2
-0.868249 -0.171651
Huckel EWMO eigenvalues for symmetry : 3
-0.868249 -0.171651
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:35:31 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -119.509435038 6.12D+00 -1.20D+02 5 1 1 0
Virial theorem: -V/T = 1.922990
@ MULPOP B -0.35; F 0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -120.681544259 1.81D+00 -1.17D+00 5 1 1 0
Virial theorem: -V/T = 1.885556
@ MULPOP B -0.92; F 0.92;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -120.780291358 4.08D-01 -9.87D-02 5 1 1 0
Virial theorem: -V/T = 1.911242
@ MULPOP B -1.37; F 1.37;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -120.788842987 7.16D-02 -8.55D-03 5 1 1 0
Virial theorem: -V/T = 1.907878
@ MULPOP B -1.34; F 1.34;
-----------------------------------------------------------------------------
@ 5 -120.789359035 1.46D-02 -5.16D-04 5 1 1 0
Virial theorem: -V/T = 1.907911
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 6 -120.789395219 3.15D-03 -3.62D-05 5 1 1 0
Virial theorem: -V/T = 1.907863
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 7 -120.789396999 6.11D-04 -1.78D-06 5 1 1 0
Virial theorem: -V/T = 1.907879
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 8 -120.789397075 6.78D-05 -7.60D-08 5 1 1 0
Virial theorem: -V/T = 1.907875
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 9 -120.789397076 6.84D-06 -4.45D-10 5 1 1 0
Virial theorem: -V/T = 1.907875
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 10 -120.789397076 8.27D-07 -4.58D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -120.789397075914 8.27D-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 -26.60440948 -8.04786604 -1.84759364 -0.86785649 -0.33741873
0.21913172 0.42608022 0.87968219 1.01715404 1.55270087
1.62305986 2.58407791 3.82672835 4.53072241 7.99869900
8.42900676
2 B1 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983
4.59059621
3 B2 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983
4.59059621
4 A2 0.87968219 3.82672835
E(LUMO) : 0.19852719 au (symmetry 3)
- E(HOMO) : -0.33741873 au (symmetry 1)
------------------------------------------
gap : 0.53594592 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -120.789397075914
@ Nuclear repulsion: 40.909090909091
@ Electronic energy: -161.698487985005
@ Final gradient norm: 0.000000826809
Date and time (Linux) : Wed Oct 9 15:35:31 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 0.0002 -1.0150 0.0298 0.0358 -0.0478 -0.0490 -0.0051
2 B :s 0.0002 -0.1805 -1.0446 1.2906 0.4760 -0.2017 -0.4446
3 B :s 0.0022 0.1197 0.6166 -0.8599 0.4044 1.3003 1.9913
4 B :pz 0.0018 -0.0893 -0.6618 1.1008 -0.5279 0.3165 0.9302
5 B :pz -0.0008 0.0451 0.3354 -0.5758 0.0802 0.9119 -1.1700
6 B :dxx -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591
7 B :dyy -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591
8 B :dzz -0.0004 -0.0139 -0.0560 0.0978 -0.0471 -0.0008 -0.2846
9 F :s -1.0027 0.0181 -0.0052 0.0136 -0.0181 -0.0041 -0.0144
10 F :s -0.0168 -0.1189 -1.0744 0.1182 -0.2607 -0.2241 0.0550
11 F :s 0.0100 0.1911 0.7858 -1.1752 0.1549 -0.7611 -0.5091
12 F :pz 0.0091 0.1009 0.1190 -1.1280 0.0067 -0.1450 -0.0273
13 F :pz -0.0071 -0.0805 -0.1543 0.3042 -0.1120 -0.1385 0.5463
14 F :dxx 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019
15 F :dyy 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019
16 F :dzz 0.0002 -0.0112 -0.0112 0.0114 -0.0187 -0.0001 -0.0116
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.2667 0.9128 -0.4532 0.9900 -0.0000 1.2598
2 B :s -0.0000 -1.6211 3.8851 -3.0991 3.9090 -0.0000 5.8488
3 B :s 0.0000 0.4690 -3.0112 0.2667 -2.8819 0.0000 -3.0574
4 B :pz -0.0000 -0.2410 -0.9692 0.7618 -1.2643 -0.0000 3.8007
5 B :pz 0.0000 -0.2951 -0.1775 -0.2094 0.7099 0.0000 -1.7636
6 B :dxx 0.4921 0.4477 0.0707 0.6364 0.4614 -0.1645 -0.4139
7 B :dyy -0.4921 0.4477 0.0707 0.6364 0.4614 0.1645 -0.4139
8 B :dzz 0.0000 -0.5828 -0.6252 1.1895 -0.4645 0.0000 0.4377
9 F :s 0.0000 -0.0157 -0.1101 -0.0256 0.9570 0.0000 -0.5775
10 F :s 0.0000 -0.3084 -0.7083 -0.2080 3.5260 0.0000 -2.0781
11 F :s 0.0000 1.4888 1.0621 -0.1531 -5.0638 0.0000 -1.6407
12 F :pz -0.0000 0.4183 -1.1200 -0.3863 -0.5477 -0.0000 0.7285
13 F :pz -0.0000 -0.0358 2.8183 -0.4451 2.2107 -0.0000 -0.8089
14 F :dxx 0.0271 0.0133 -0.0676 -0.0337 0.0257 0.5181 -0.2846
15 F :dyy -0.0271 0.0133 -0.0676 -0.0337 0.0257 -0.5181 -0.2846
16 F :dzz 0.0000 -0.0125 0.0461 0.0085 0.3790 0.0000 0.5545
Orbital 15
1 B :s 3.4655
2 B :s 11.4878
3 B :s -6.6412
4 B :pz 2.5062
5 B :pz -1.1891
6 B :dxx -0.1332
7 B :dyy -0.1332
8 B :dzz -0.2150
9 F :s -0.2467
10 F :s -2.7867
11 F :s -5.2812
12 F :pz 0.2583
13 F :pz 2.0829
14 F :dxx 0.8705
15 F :dyy 0.8705
16 F :dzz 0.6300
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523
2 B :px -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116
3 B :dxz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015
4 F :px 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582
5 F :px -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218
6 F :dxz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523
2 B :py -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116
3 B :dyz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015
4 F :py 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582
5 F :py -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218
6 F :dyz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9841 -0.3290
2 F :dxy -0.0542 1.0363
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:35:31 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6044
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.0479
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -121.0006118283216949
Iter. 1: Coupled cluster CC2 energy : -121.0005344401872378
Iter. 2: Coupled cluster CC2 energy : -121.0016170739041996
Iter. 3: Coupled cluster CC2 energy : -121.0017360007624916
Iter. 4: Coupled cluster CC2 energy : -121.0017142289038077
Iter. 5: Coupled cluster CC2 energy : -121.0017133593535732
Iter. 6: Coupled cluster CC2 energy : -121.0017140366661863
Iter. 7: Coupled cluster CC2 energy : -121.0017141127367211
Iter. 8: Coupled cluster CC2 energy : -121.0017141103564029
CC2 energy converged to within 0.10D-07 is -121.001714110356
Final 2-norm of the CC vector function: 1.13382324D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.7893970759
Total MP2 energy: -121.0006118283
Total CC2 energy: -121.0017141104
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237862287 8.8106714711
2 0.5242943444 14.2667748454
3 0.6744053294 18.3515025324
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.677927881655449
@@ 1 2 -120.477419765928033
@@ 1 3 -120.327308780924156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0672 %
Double Excitation Contribution : 1.9328 %
||T1||/||T2|| : 7.1232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.053940 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.082283 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.033532 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.033200 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.033200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7450 %
Double Excitation Contribution : 1.2550 %
||T1||/||T2|| : 8.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.982642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.060855 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.038364 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.024068 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.038359 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.024068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1287 %
Double Excitation Contribution : 3.8713 %
||T1||/||T2|| : 4.9830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.965046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.060775 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.047897 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.053612 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.067980 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.045355 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.051766 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.045350 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.051766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039351
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3022170381 8.2237439395
2 0.4171127421 11.3502150852
3 0.6453614610 17.5611786697
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.699497072219756
@@ 1 2 -120.584601368219353
@@ 1 3 -120.356352649353070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5994 %
Double Excitation Contribution (+/-): 0.0776 % / 0.3230 %
||T1||/||T2|| : 15.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.991635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032058 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.022405 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.016198 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.016198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8443 %
Double Excitation Contribution (+/-): 0.0280 % / 0.1277 %
||T1||/||T2|| : 25.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.993150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.013632 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.008128 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.011831 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.010796 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.010796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199844
Printed all double excitations greater than 0.007893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7479 %
Double Excitation Contribution (+/-): 0.4378 % / 0.8142 %
||T1||/||T2|| : 8.8808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.980777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.029550 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.027413 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.032893 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.022691 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.023236 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.025718 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.022691 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.023236 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022379
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079339197 8.3793081998
2 0.6638137726 18.0632916109
3 0.7081681759 19.2702363206
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.693780190672115
@@ 2 2 -120.337900337725642
@@ 2 3 -120.293545934423932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6987 %
Double Excitation Contribution : 2.3013 %
||T1||/||T2|| : 6.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.987302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060857 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100501 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.047368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9164 %
Double Excitation Contribution : 4.0836 %
||T1||/||T2|| : 4.8465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.968185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.058297 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.046010 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.050318 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.069844 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048654 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048917 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055481 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195874
Printed all double excitations greater than 0.040416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2054 %
Double Excitation Contribution : 1.7946 %
||T1||/||T2|| : 7.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.985933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049177 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.058608 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.045942 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.037666 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026792
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468633169 6.7174925626
2 0.5928989934 16.1336023084
3 0.6586743027 17.9234395211
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.754850793488103
@@ 2 2 -120.408815116907903
@@ 2 3 -120.343039807617302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7368 %
Double Excitation Contribution (+/-): 0.0427 % / 0.2205 %
||T1||/||T2|| : 19.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.981935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010483 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026948 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013545 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.010551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7867 %
Double Excitation Contribution (+/-): 0.0481 % / 0.1652 %
||T1||/||T2|| : 21.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.981142 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.013702 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.012121 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.009793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199787
Printed all double excitations greater than 0.009236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5375 %
Double Excitation Contribution (+/-): 0.4718 % / 0.9906 %
||T1||/||T2|| : 8.2084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.976314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.028007 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | (-) 231 | -0.025800 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.034772 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024367 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024528 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079339197 8.3793081998
2 0.6638137726 18.0632916109
3 0.7081681759 19.2702363206
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.693780190672115
@@ 3 2 -120.337900337725642
@@ 3 3 -120.293545934423960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6987 %
Double Excitation Contribution : 2.3013 %
||T1||/||T2|| : 6.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.987302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060857 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100501 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.047368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9164 %
Double Excitation Contribution : 4.0836 %
||T1||/||T2|| : 4.8465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.968185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.058297 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.046010 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.050318 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.069844 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055481 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050212 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.048654 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.048917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195874
Printed all double excitations greater than 0.040416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2054 %
Double Excitation Contribution : 1.7946 %
||T1||/||T2|| : 7.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.985933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049177 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.058608 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.045942 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.037666 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026792
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468633169 6.7174925626
2 0.5928989934 16.1336023084
3 0.6586743027 17.9234395211
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.754850793488103
@@ 3 2 -120.408815116907917
@@ 3 3 -120.343039807617302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7368 %
Double Excitation Contribution (+/-): 0.0427 % / 0.2205 %
||T1||/||T2|| : 19.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.981935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010483 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026948 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013545 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.010551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7867 %
Double Excitation Contribution (+/-): 0.0481 % / 0.1652 %
||T1||/||T2|| : 21.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.981142 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.013702 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.012121 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.009793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199787
Printed all double excitations greater than 0.009236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5375 %
Double Excitation Contribution (+/-): 0.4718 % / 0.9906 %
||T1||/||T2|| : 8.2084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.976314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.028007 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | (-) 231 | -0.025800 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.034772 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024923 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.024367 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.024528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8672510773 23.5991022704
2 1.0302340073 28.0340933977
3 1.0381345444 28.2490779503
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.134463033074695
@@ 4 2 -119.971480103097306
@@ 4 3 -119.963579565918792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1120 %
Double Excitation Contribution : 6.8880 %
||T1||/||T2|| : 3.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.964534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.226108 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054827 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.054824 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.054981 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.056589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.192989
Printed all double excitations greater than 0.052490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9389 %
Double Excitation Contribution : 14.0611 %
||T1||/||T2|| : 2.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.645918 |
| 3 2 | 1 1 | 7 | | 0.645899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.328234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185406
Printed all double excitations greater than 0.074996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.686005 |
| 3 2 | 1 1 | 7 | | 0.686046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.051255 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8192881546 22.2939647524
2 1.0274786597 27.9591165771
3 1.0297415076 28.0206917997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.182425955795765
@@ 4 2 -119.974235450637678
@@ 4 3 -119.971972602775310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8268 %
Double Excitation Contribution (+/-): 0.0307 % / 0.1425 %
||T1||/||T2|| : 24.0105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.994540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.012836 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.014148 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.013506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199827
Printed all double excitations greater than 0.008322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.4012 % / 0.8836 %
||T1||/||T2|| : 8.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688828 |
| 3 2 | 1 1 | 7 | | 0.688454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.025269 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.025252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5456 %
Double Excitation Contribution (+/-): 0.4100 % / 6.0444 %
||T1||/||T2|| : 3.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.675946 |
| 3 2 | 1 1 | 7 | | 0.676486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.226900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.193438
Printed all double excitations greater than 0.050811
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -121.0017141103564029
Iter. 1: Coupled cluster CCSD energy : -121.0105667848107771
Iter. 2: Coupled cluster CCSD energy : -121.0141807568338663
Iter. 3: Coupled cluster CCSD energy : -121.0140903826262502
Iter. 4: Coupled cluster CCSD energy : -121.0140843238134352
Iter. 5: Coupled cluster CCSD energy : -121.0140834874938918
Iter. 6: Coupled cluster CCSD energy : -121.0140819537968895
Iter. 7: Coupled cluster CCSD energy : -121.0140820105107338
Iter. 8: Coupled cluster CCSD energy : -121.0140820264215193
Iter. 9: Coupled cluster CCSD energy : -121.0140820246971884
CCSD energy converged to within 0.10D-07 is -121.014082024697
Final 2-norm of the CC vector function: 3.42001438D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0017141104
Total CCSD energy: -121.0140820247
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3225300437 8.7764889372
2 0.5195994450 14.1390201327
3 0.6798560421 18.4998239681
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.691551981038941
@@ 1 2 -120.494482579715097
@@ 1 3 -120.334225982632660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5900 %
Double Excitation Contribution : 3.4100 %
||T1||/||T2|| : 5.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062285 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.120435 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.058201 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.041018 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.041018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8866 %
Double Excitation Contribution : 3.1134 %
||T1||/||T2|| : 5.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.974112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.104683 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.069759 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.044002 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.069759 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.044002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4726 %
Double Excitation Contribution : 4.5274 %
||T1||/||T2|| : 4.5921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.961200 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.053658 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.042804 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.059134 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.084440 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.044368 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.044913 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.046095 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.046095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042555
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3028301251 8.2404268844
2 0.4206472536 11.4463940348
3 0.6484499453 17.6452206027
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.711251899597869
@@ 1 2 -120.593434771089250
@@ 1 3 -120.365632079387780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3092 %
Double Excitation Contribution (+/-): 0.0822 % / 0.6085 %
||T1||/||T2|| : 11.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049224 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.031684 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.020611 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.020611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6779 %
Double Excitation Contribution (+/-): 0.0298 % / 0.2924 %
||T1||/||T2|| : 17.5902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.024659 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012817 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015512 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.020535 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.020535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199678
Printed all double excitations greater than 0.011352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6259 %
Double Excitation Contribution (+/-): 0.4326 % / 0.9415 %
||T1||/||T2|| : 8.4721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.979836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.028354 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.036501 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.043848 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023842 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036667922 8.2631937544
2 0.6698329923 18.2270829107
3 0.7002718812 19.0553672112
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.710415232495066
@@ 2 2 -120.344249032371081
@@ 2 3 -120.313810143479571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2770 %
Double Excitation Contribution : 4.7230 %
||T1||/||T2|| : 4.4914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079904 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.158131 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.072435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8218 %
Double Excitation Contribution : 5.1782 %
||T1||/||T2|| : 4.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.956496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048159 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.049096 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.092400 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065837 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.052231 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194753
Printed all double excitations greater than 0.045511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2046 %
Double Excitation Contribution : 7.7954 %
||T1||/||T2|| : 3.4392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.946206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.125067 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.161355 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.113106 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.058114 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.058114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2488654707 6.7719739385
2 0.5949130239 16.1884068646
3 0.6635304413 18.0555817743
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.765216554047029
@@ 2 2 -120.419169000807244
@@ 2 3 -120.350551583357372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4955 %
Double Excitation Contribution (+/-): 0.0441 % / 0.4604 %
||T1||/||T2|| : 14.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.981378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017401 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.044754 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4985 %
Double Excitation Contribution (+/-): 0.0593 % / 0.4422 %
||T1||/||T2|| : 14.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.981368 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.032240 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026674 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0627 %
Double Excitation Contribution (+/-): 0.4342 % / 1.5030 %
||T1||/||T2|| : 7.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.046728 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.051031 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033097 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.030044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036667922 8.2631937544
2 0.6698329923 18.2270829107
3 0.7002718812 19.0553672112
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.710415232495066
@@ 3 2 -120.344249032371081
@@ 3 3 -120.313810143479571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2770 %
Double Excitation Contribution : 4.7230 %
||T1||/||T2|| : 4.4914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079904 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.158131 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.072435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8218 %
Double Excitation Contribution : 5.1782 %
||T1||/||T2|| : 4.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.956496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.048159 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.049096 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.092400 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048284 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065837 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.052231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194753
Printed all double excitations greater than 0.045511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2046 %
Double Excitation Contribution : 7.7954 %
||T1||/||T2|| : 3.4392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.946206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.125067 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.161355 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.113106 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.058114 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.058114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055840
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2488654707 6.7719739385
2 0.5949130239 16.1884068646
3 0.6635304413 18.0555817743
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.765216554047029
@@ 3 2 -120.419169000807230
@@ 3 3 -120.350551583357387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4955 %
Double Excitation Contribution (+/-): 0.0441 % / 0.4604 %
||T1||/||T2|| : 14.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.981378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017401 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.044754 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4985 %
Double Excitation Contribution (+/-): 0.0593 % / 0.4422 %
||T1||/||T2|| : 14.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.981368 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.032240 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026674 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0627 %
Double Excitation Contribution (+/-): 0.4342 % / 1.5030 %
||T1||/||T2|| : 7.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.046728 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.051031 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033097 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.030044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027837
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7055477952 19.1989321348
2 0.8824702780 24.0132377872
3 0.9463118526 25.7504554025
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.308534229454764
@@ 4 2 -120.131611746744696
@@ 4 3 -120.067770172136761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1681 %
Double Excitation Contribution : 88.8319 %
||T1||/||T2|| : 0.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.323680 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.863778 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.253259 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.253259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.066837
Printed all double excitations greater than 0.188501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5965 %
Double Excitation Contribution : 21.4035 %
||T1||/||T2|| : 1.9163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.884955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.369207 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.096181 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.096181 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.156559 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.115067 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.098855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.177309
Printed all double excitations greater than 0.092528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9931 %
Double Excitation Contribution : 93.0069 %
||T1||/||T2|| : 0.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.186266 |
| 3 2 | 1 1 | 7 | | -0.186266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.677752 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.677752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.052889
Printed all double excitations greater than 0.192880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6948857058 18.9088019220
2 0.8205202352 22.3274913733
3 0.9548278285 25.9821868949
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.319196318915459
@@ 4 2 -120.193561789451309
@@ 4 3 -120.059254196225993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9920 %
Double Excitation Contribution (+/-): 0.1950 % / 96.8130 %
||T1||/||T2|| : 0.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.120559 |
| 3 2 | 1 1 | 7 | | -0.120559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.919629 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.233445 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.233445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.034595
Printed all double excitations greater than 0.196985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5065 %
Double Excitation Contribution (+/-): 0.0413 % / 0.4522 %
||T1||/||T2|| : 14.1999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.993640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.018005 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.018005 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.026049 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.029773 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.023803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6791 %
Double Excitation Contribution (+/-): 0.3004 % / 67.0206 %
||T1||/||T2|| : 0.6967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.400509 |
| 3 2 | 1 1 | 7 | | 0.400510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.573383 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.573382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.114331
Printed all double excitations greater than 0.164099
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -121.0140820246971884
Iter. 1: Coupled cluster CC3 energy : -121.0172163244874071
Iter. 2: Coupled cluster CC3 energy : -121.0172350927795861
Iter. 3: Coupled cluster CC3 energy : -121.0173322427710616
Iter. 4: Coupled cluster CC3 energy : -121.0173390080844200
Iter. 5: Coupled cluster CC3 energy : -121.0173371568129426
Iter. 6: Coupled cluster CC3 energy : -121.0173368789513404
Iter. 7: Coupled cluster CC3 energy : -121.0173369303521724
Iter. 8: Coupled cluster CC3 energy : -121.0173369328181110
CC3 energy converged to within 0.10D-07 is -121.017336932818
Final 2-norm of the CC vector function: 5.11198129D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0140820247
Total CC3 energy: -121.0173369328
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.679856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3227849267 8.7834246573
2 0.5183072243 14.1038570183
3 0.6814865507 18.5441923648
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.694552006128760
@@ 1 2 -120.499029708553223
@@ 1 3 -120.335850382125926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1399 %
Double Excitation Contribution : 3.8601 %
||T1||/||T2|| : 4.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.979105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070078 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.126495 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059726 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.044111 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.044111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4551 %
Double Excitation Contribution : 3.5449 %
||T1||/||T2|| : 5.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.972666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.105976 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079762 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.045425 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079762 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.045425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5384 %
Double Excitation Contribution : 6.4616 %
||T1||/||T2|| : 3.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.949466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.066886 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.062281 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.107935 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.068059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193431
Printed all double excitations greater than 0.050839
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= 0.681487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322785 8.783425
2 0.518307 14.103844
3 0.681490 18.544275
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.335847344494823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1399 %
Double Excitation Contribution : 3.8601 %
||T1||/||T2|| : 4.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.979105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070078 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.126495 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059726 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.044111 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.044111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4551 %
Double Excitation Contribution : 3.5449 %
||T1||/||T2|| : 5.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.972667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.105976 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079762 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.045425 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079762 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.045425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5384 %
Double Excitation Contribution : 6.4616 %
||T1||/||T2|| : 3.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.949465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.066886 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.062281 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.107935 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.068059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193431
Printed all double excitations greater than 0.050839
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= 0.518307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322815 8.784244
2 0.518393 14.106201
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.498943578988005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1626 %
Double Excitation Contribution : 3.8374 %
||T1||/||T2|| : 5.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.979221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069653 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.126206 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059677 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.043976 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.043976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4800 %
Double Excitation Contribution : 3.5200 %
||T1||/||T2|| : 5.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.972782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.105938 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079175 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | 0.045371 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079175 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | 0.045371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037523
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322848 8.785151
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -120.694488547413400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1874 %
Double Excitation Contribution : 3.8126 %
||T1||/||T2|| : 5.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.979347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.069195 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125865 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059612 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.043834 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.043834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039052
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.648450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034115504 8.2562482707
2 0.4216214111 11.4729022092
3 0.6516656358 17.7327239920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.713925382455201
@@ 1 2 -120.595715521694999
@@ 1 3 -120.365671297024946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2363 %
Double Excitation Contribution (+/-): 0.0916 % / 0.6722 %
||T1||/||T2|| : 11.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051664 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032464 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022078 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6456 %
Double Excitation Contribution (+/-): 0.0333 % / 0.3211 %
||T1||/||T2|| : 16.7679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026343 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012997 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015712 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.021459 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.021459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1766 %
Double Excitation Contribution (+/-): 0.5930 % / 1.2304 %
||T1||/||T2|| : 7.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.977205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.030526 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.046933 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.055460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
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= 0.651666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303412 8.256268
2 0.421622 11.472921
3 0.651676 17.733014
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.365660638364744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2363 %
Double Excitation Contribution (+/-): 0.0916 % / 0.6722 %
||T1||/||T2|| : 11.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051664 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032464 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022078 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6456 %
Double Excitation Contribution (+/-): 0.0333 % / 0.3211 %
||T1||/||T2|| : 16.7679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026343 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012997 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015712 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.021459 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.021459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1766 %
Double Excitation Contribution (+/-): 0.5930 % / 1.2304 %
||T1||/||T2|| : 7.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.977205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.030526 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.046933 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.055460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027007
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= 0.421622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303436 8.256903
2 0.421598 11.472271
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.595738732548895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2408 %
Double Excitation Contribution (+/-): 0.0910 % / 0.6682 %
||T1||/||T2|| : 11.4333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051502 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032422 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.021997 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.021997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6470 %
Double Excitation Contribution (+/-): 0.0330 % / 0.3199 %
||T1||/||T2|| : 16.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026266 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.012993 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.015704 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.021436 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199647
Printed all double excitations greater than 0.011882
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303447 8.257211
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -120.713890016497501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2428 %
Double Excitation Contribution (+/-): 0.0907 % / 0.6665 %
||T1||/||T2|| : 11.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.051433 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032405 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.021964 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.021964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017404
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.700272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3038193286 8.2673444802
2 0.6707651347 18.2524477948
3 0.6968841837 18.9631832728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.713517604246405
@@ 2 2 -120.346571798125836
@@ 2 3 -120.320452749106551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8324 %
Double Excitation Contribution : 5.1676 %
||T1||/||T2|| : 4.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088672 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164055 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3499 %
Double Excitation Contribution : 7.6501 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.937442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059917 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116161 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113068 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057184 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192198
Printed all double excitations greater than 0.055318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3675 %
Double Excitation Contribution : 11.6325 %
||T1||/||T2|| : 2.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.917138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211575 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172499 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.116581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188008
Printed all double excitations greater than 0.068213
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= 0.696884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303820 8.267351
2 0.670762 18.252363
3 0.696890 18.963330
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.320447339043767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8324 %
Double Excitation Contribution : 5.1676 %
||T1||/||T2|| : 4.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088671 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164054 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3507 %
Double Excitation Contribution : 7.6493 %
||T1||/||T2|| : 3.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.937462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059919 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116164 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113044 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057165 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3668 %
Double Excitation Contribution : 11.6332 %
||T1||/||T2|| : 2.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.917153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211587 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172505 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.116583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188007
Printed all double excitations greater than 0.068215
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= 0.670762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303823 8.267436
2 0.670780 18.252850
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.346557013334319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8364 %
Double Excitation Contribution : 5.1636 %
||T1||/||T2|| : 4.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088589 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164010 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3771 %
Double Excitation Contribution : 7.6229 %
||T1||/||T2|| : 3.4811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.937610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059792 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.115842 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112665 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057161 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055219
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303860 8.268443
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -120.713477240903686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8842 %
Double Excitation Contribution : 5.1158 %
||T1||/||T2|| : 4.3067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087577 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.163404 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194817
Printed all double excitations greater than 0.045236
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.663530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497332171 6.7955865216
2 0.5940071698 16.1637573204
3 0.6639049195 18.0657718443
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.767603715678561
@@ 2 2 -120.423329763036023
@@ 2 3 -120.353432013284220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.0488 % / 0.4997 %
||T1||/||T2|| : 13.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.980979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4156 %
Double Excitation Contribution (+/-): 0.0708 % / 0.5136 %
||T1||/||T2|| : 13.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.980672 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.015895 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035718 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027407 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5446 %
Double Excitation Contribution (+/-): 0.5995 % / 2.8559 %
||T1||/||T2|| : 5.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.039096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037178
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= 0.663905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249733 6.795589
2 0.594007 16.163754
3 0.663906 18.065803
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.353430875372936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.0488 % / 0.4997 %
||T1||/||T2|| : 13.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.980979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4156 %
Double Excitation Contribution (+/-): 0.0708 % / 0.5136 %
||T1||/||T2|| : 13.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.980672 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.015895 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035718 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027407 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5446 %
Double Excitation Contribution (+/-): 0.5995 % / 2.8559 %
||T1||/||T2|| : 5.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.039096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037178
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= 0.594007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249728 6.795448
2 0.594042 16.164705
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.423294936180227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4522 %
Double Excitation Contribution (+/-): 0.0487 % / 0.4991 %
||T1||/||T2|| : 13.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.980986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019111 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046118 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.0706 % / 0.5126 %
||T1||/||T2|| : 13.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.980688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.015818 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035697 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027395 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.017850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015274
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249717 6.795142
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -120.767620061204198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4564 %
Double Excitation Contribution (+/-): 0.0483 % / 0.4953 %
||T1||/||T2|| : 13.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.981027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018946 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045979 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014746
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.700272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3038193286 8.2673444802
2 0.6707651347 18.2524477948
3 0.6968841837 18.9631832728
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.713517604246405
@@ 3 2 -120.346571798125836
@@ 3 3 -120.320452749106551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8324 %
Double Excitation Contribution : 5.1676 %
||T1||/||T2|| : 4.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088672 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164055 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3499 %
Double Excitation Contribution : 7.6501 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.937442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059917 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116161 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057454 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113068 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192198
Printed all double excitations greater than 0.055318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3675 %
Double Excitation Contribution : 11.6325 %
||T1||/||T2|| : 2.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.917138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211575 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172499 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.116581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188008
Printed all double excitations greater than 0.068213
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= 0.696884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303820 8.267351
2 0.670762 18.252363
3 0.696890 18.963330
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.320447339043767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8324 %
Double Excitation Contribution : 5.1676 %
||T1||/||T2|| : 4.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088671 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164054 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3507 %
Double Excitation Contribution : 7.6493 %
||T1||/||T2|| : 3.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.937462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059919 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.116164 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057455 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.113044 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3668 %
Double Excitation Contribution : 11.6332 %
||T1||/||T2|| : 2.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.917153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.211587 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172505 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.116583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188007
Printed all double excitations greater than 0.068215
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= 0.670762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303823 8.267436
2 0.670780 18.252850
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.346557013334319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8364 %
Double Excitation Contribution : 5.1636 %
||T1||/||T2|| : 4.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088589 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.164010 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3771 %
Double Excitation Contribution : 7.6229 %
||T1||/||T2|| : 3.4811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.937610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.059792 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.115842 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057375 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112665 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.057161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055219
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303860 8.268443
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -120.713477240903700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8842 %
Double Excitation Contribution : 5.1158 %
||T1||/||T2|| : 4.3067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.087577 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.163404 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.073277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194817
Printed all double excitations greater than 0.045236
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.663530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497332171 6.7955865216
2 0.5940071698 16.1637573204
3 0.6639049195 18.0657718443
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.767603715678547
@@ 3 2 -120.423329763036037
@@ 3 3 -120.353432013284220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.0488 % / 0.4997 %
||T1||/||T2|| : 13.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.980979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4156 %
Double Excitation Contribution (+/-): 0.0708 % / 0.5136 %
||T1||/||T2|| : 13.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.980672 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.015895 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035718 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027407 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5446 %
Double Excitation Contribution (+/-): 0.5995 % / 2.8559 %
||T1||/||T2|| : 5.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.039096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037178
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= 0.663905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249733 6.795589
2 0.594007 16.163754
3 0.663906 18.065803
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.353430875372936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.0488 % / 0.4997 %
||T1||/||T2|| : 13.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.980979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019148 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046135 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4156 %
Double Excitation Contribution (+/-): 0.0708 % / 0.5136 %
||T1||/||T2|| : 13.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.980672 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.015895 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035718 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027407 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5446 %
Double Excitation Contribution (+/-): 0.5995 % / 2.8559 %
||T1||/||T2|| : 5.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.058601 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103342 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.040037 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.039096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037178
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= 0.594007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249728 6.795448
2 0.594042 16.164705
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.423294936180227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4522 %
Double Excitation Contribution (+/-): 0.0487 % / 0.4991 %
||T1||/||T2|| : 13.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.980986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019111 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.046118 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.0706 % / 0.5126 %
||T1||/||T2|| : 13.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.980688 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.015818 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035697 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027395 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.017850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015274
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249717 6.795142
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -120.767620061204198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4564 %
Double Excitation Contribution (+/-): 0.0483 % / 0.4953 %
||T1||/||T2|| : 13.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.981027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018946 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045979 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014746
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.946312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6692338106 18.2107783454
2 0.8744961212 23.7962499433
3 0.9216793423 25.0801707018
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.348103122258266
@@ 4 2 -120.142840811646280
@@ 4 3 -120.095657590513724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4262 %
Double Excitation Contribution : 92.5738 %
||T1||/||T2|| : 0.2832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.262395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.889960 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.239651 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.239651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.054502
Printed all double excitations greater than 0.192431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0928 %
Double Excitation Contribution : 22.9072 %
||T1||/||T2|| : 1.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.877083 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.332267 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.157121 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.157121 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.169369 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.121384 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.096361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.175605
Printed all double excitations greater than 0.095723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1834 %
Double Excitation Contribution : 95.8166 %
||T1||/||T2|| : 0.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.143756 |
| 3 2 | 1 1 | 7 | | -0.143756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.686798 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.686798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.040907
Printed all double excitations greater than 0.195772
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= 0.921679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669549 18.219346
2 0.874575 23.798390
3 0.921844 25.084653
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= 0.921844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669547 18.219290
2 0.874574 23.798376
3 0.921843 25.084624
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.095493943148014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4516 %
Double Excitation Contribution : 92.5484 %
||T1||/||T2|| : 0.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.262859 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.889727 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.239882 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.239882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.054595
Printed all double excitations greater than 0.192404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1130 %
Double Excitation Contribution : 22.8870 %
||T1||/||T2|| : 1.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.877197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.332643 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.156575 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.156575 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.169302 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.121379 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.096401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.175628
Printed all double excitations greater than 0.095681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1907 %
Double Excitation Contribution : 95.8093 %
||T1||/||T2|| : 0.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.143884 |
| 3 2 | 1 1 | 7 | | -0.143884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.686783 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.686783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.040942
Printed all double excitations greater than 0.195764
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= 0.874574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670134 18.235264
2 0.874721 23.802367
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= 0.874721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670132 18.235216
2 0.874720 23.802355
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.142616445140519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5004 %
Double Excitation Contribution : 92.4996 %
||T1||/||T2|| : 0.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.263741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.889304 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.240282 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.240282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.054774
Printed all double excitations greater than 0.192353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1598 %
Double Excitation Contribution : 22.8402 %
||T1||/||T2|| : 1.8380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.877460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.333311 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.155489 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.155489 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.169150 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.121298 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.096468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.175681
Printed all double excitations greater than 0.095583
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672436 18.297913
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672412 18.297261
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.344924931256315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6917 %
Double Excitation Contribution : 92.3083 %
||T1||/||T2|| : 0.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.267186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.887655 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.241807 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.241807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.055468
Printed all double excitations greater than 0.192154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.954828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6542897441 17.8041296106
2 0.8200254636 22.3140279509
3 0.9315640184 25.3491464205
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.363047188744815
@@ 4 2 -120.197311469255780
@@ 4 3 -120.085772914432440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2071 %
Double Excitation Contribution (+/-): 0.2278 % / 97.5651 %
||T1||/||T2|| : 0.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.103520 |
| 3 2 | 1 1 | 7 | | -0.103520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.927617 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.219243 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.219243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.029713
Printed all double excitations greater than 0.197781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4321 %
Double Excitation Contribution (+/-): 0.0473 % / 0.5206 %
||T1||/||T2|| : 13.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.993517 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.021569 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.021569 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028082 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.030560 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0836 %
Double Excitation Contribution (+/-): 0.3527 % / 78.5637 %
||T1||/||T2|| : 0.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.317658 |
| 3 2 | 1 1 | 7 | | 0.317658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.620343 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.620343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.091834
Printed all double excitations greater than 0.177670
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= 0.931564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654621 17.813138
2 0.820030 22.314164
3 0.931711 25.353146
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= 0.931711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654619 17.813083
2 0.820030 22.314163
3 0.931710 25.353128
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.085626605016245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2119 %
Double Excitation Contribution (+/-): 0.2278 % / 97.5604 %
||T1||/||T2|| : 0.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.103630 |
| 3 2 | 1 1 | 7 | | -0.103630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.927518 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.219464 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.219464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.029745
Printed all double excitations greater than 0.197776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4324 %
Double Excitation Contribution (+/-): 0.0473 % / 0.5203 %
||T1||/||T2|| : 13.2353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.993518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.021538 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.021538 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028080 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.030557 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1320 %
Double Excitation Contribution (+/-): 0.3522 % / 78.5158 %
||T1||/||T2|| : 0.5176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.318059 |
| 3 2 | 1 1 | 7 | | 0.318059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.620168 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.620168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.091939
Printed all double excitations greater than 0.177615
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= 0.820030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656132 17.854270
2 0.820070 22.315242
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.197266845638467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2365 %
Double Excitation Contribution (+/-): 0.2273 % / 97.5362 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.104202 |
| 3 2 | 1 1 | 7 | | -0.104202 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.927092 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.220455 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.220455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.029910
Printed all double excitations greater than 0.197751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4337 %
Double Excitation Contribution (+/-): 0.0471 % / 0.5192 %
||T1||/||T2|| : 13.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.993521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.021526 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.021526 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028041 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.030542 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015050
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658128 17.908561
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658105 17.907955
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.359231672456559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2686 %
Double Excitation Contribution (+/-): 0.2263 % / 97.5051 %
||T1||/||T2|| : 0.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.104944 |
| 3 2 | 1 1 | 7 | | -0.104944 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.926559 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.221670 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.221670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.030124
Printed all double excitations greater than 0.197718
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -120.7893970759
Total MP2 energy: -121.0006118283
Total CC2 energy: -121.0017141104
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3237862 | 8.81067 | 71062.863 | 98.07 |
| ^1A1 | 2 | 0.5242943 | 14.26677 | 115069.307 | 98.74 |
| ^1A1 | 3 | 0.6744053 | 18.35150 | 148014.860 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3022170 | 8.22374 | 66328.972 | 99.60 |
| ^3A1 | 2 | 0.4171127 | 11.35022 | 91545.664 | 99.84 |
| ^3A1 | 3 | 0.6453615 | 17.56118 | 141640.467 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3079339 | 8.37931 | 67583.683 | 97.70 |
| ^1B1 | 2 | 0.6638138 | 18.06329 | 145690.282 | 95.92 |
| ^1B1 | 3 | 0.7081682 | 19.27024 | 155424.948 | 98.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2468633 | 6.71749 | 54180.235 | 99.74 |
| ^3B1 | 2 | 0.5928990 | 16.13360 | 130126.287 | 99.79 |
| ^3B1 | 3 | 0.6586743 | 17.92344 | 144562.298 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3079339 | 8.37931 | 67583.683 | 97.70 |
| ^1B2 | 2 | 0.6638138 | 18.06329 | 145690.282 | 95.92 |
| ^1B2 | 3 | 0.7081682 | 19.27024 | 155424.948 | 98.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2468633 | 6.71749 | 54180.235 | 99.74 |
| ^3B2 | 2 | 0.5928990 | 16.13360 | 130126.287 | 99.79 |
| ^3B2 | 3 | 0.6586743 | 17.92344 | 144562.298 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8672511 | 23.59910 | 190339.609 | 93.11 |
| ^1A2 | 2 | 1.0302340 | 28.03409 | 226110.227 | 85.94 |
| ^1A2 | 3 | 1.0381345 | 28.24908 | 227844.194 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8192882 | 22.29396 | 179812.964 | 99.83 |
| ^3A2 | 2 | 1.0274787 | 27.95912 | 225505.498 | 98.72 |
| ^3A2 | 3 | 1.0297415 | 28.02069 | 226002.136 | 93.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.6779278817
2 ^1A1 -120.4774197659
3 ^1A1 -120.3273087809
1 ^3A1 -120.6994970722
2 ^3A1 -120.5846013682
3 ^3A1 -120.3563526494
1 ^1B1 -120.6937801907
2 ^1B1 -120.3379003377
3 ^1B1 -120.2935459344
1 ^3B1 -120.7548507935
2 ^3B1 -120.4088151169
3 ^3B1 -120.3430398076
1 ^1B2 -120.6937801907
2 ^1B2 -120.3379003377
3 ^1B2 -120.2935459344
1 ^3B2 -120.7548507935
2 ^3B2 -120.4088151169
3 ^3B2 -120.3430398076
1 ^1A2 -120.1344630331
2 ^1A2 -119.9714801031
3 ^1A2 -119.9635795659
1 ^3A2 -120.1824259558
2 ^3A2 -119.9742354506
3 ^3A2 -119.9719726028
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0017141104
Total CCSD energy: -121.0140820247
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3225300 | 8.77649 | 70787.162 | 96.59 |
| ^1A1 | 2 | 0.5195994 | 14.13902 | 114038.896 | 96.89 |
| ^1A1 | 3 | 0.6798560 | 18.49982 | 149211.153 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3028301 | 8.24043 | 66463.529 | 99.31 |
| ^3A1 | 2 | 0.4206473 | 11.44639 | 92321.400 | 99.68 |
| ^3A1 | 3 | 0.6484499 | 17.64522 | 142318.311 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3036668 | 8.26319 | 66647.157 | 95.28 |
| ^1B1 | 2 | 0.6698330 | 18.22708 | 147011.348 | 94.82 |
| ^1B1 | 3 | 0.7002719 | 19.05537 | 153691.912 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2488655 | 6.77197 | 54619.657 | 99.50 |
| ^3B1 | 2 | 0.5949130 | 16.18841 | 130568.315 | 99.50 |
| ^3B1 | 3 | 0.6635304 | 18.05558 | 145628.098 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3036668 | 8.26319 | 66647.157 | 95.28 |
| ^1B2 | 2 | 0.6698330 | 18.22708 | 147011.348 | 94.82 |
| ^1B2 | 3 | 0.7002719 | 19.05537 | 153691.912 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2488655 | 6.77197 | 54619.657 | 99.50 |
| ^3B2 | 2 | 0.5949130 | 16.18841 | 130568.315 | 99.50 |
| ^3B2 | 3 | 0.6635304 | 18.05558 | 145628.098 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7055478 | 19.19893 | 154849.841 | 11.17 |
| ^1A2 | 2 | 0.8824703 | 24.01324 | 193679.837 | 78.60 |
| ^1A2 | 3 | 0.9463119 | 25.75046 | 207691.443 | 6.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6948857 | 18.90880 | 152509.783 | 2.99 |
| ^3A2 | 2 | 0.8205202 | 22.32749 | 180083.374 | 99.51 |
| ^3A2 | 3 | 0.9548278 | 25.98219 | 209560.484 | 32.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.6915519810
2 ^1A1 -120.4944825797
3 ^1A1 -120.3342259826
1 ^3A1 -120.7112518996
2 ^3A1 -120.5934347711
3 ^3A1 -120.3656320794
1 ^1B1 -120.7104152325
2 ^1B1 -120.3442490324
3 ^1B1 -120.3138101435
1 ^3B1 -120.7652165540
2 ^3B1 -120.4191690008
3 ^3B1 -120.3505515834
1 ^1B2 -120.7104152325
2 ^1B2 -120.3442490324
3 ^1B2 -120.3138101435
1 ^3B2 -120.7652165540
2 ^3B2 -120.4191690008
3 ^3B2 -120.3505515834
1 ^1A2 -120.3085342295
2 ^1A2 -120.1316117467
3 ^1A2 -120.0677701721
1 ^3A2 -120.3191963189
2 ^3A2 -120.1935617895
3 ^3A2 -120.0592541962
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0140820247
Total CC3 energy: -121.0173369328
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3228484 | 8.78515 | 70857.030 | 96.19 |
| ^1A1 | 2 | 0.5183934 | 14.10620 | 113774.189 | 96.48 |
| ^1A1 | 3 | 0.6814896 | 18.54428 | 149569.675 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3034469 | 8.25721 | 66598.899 | 99.24 |
| ^3A1 | 2 | 0.4215982 | 11.47227 | 92530.109 | 99.65 |
| ^3A1 | 3 | 0.6516763 | 17.73301 | 143026.413 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3038597 | 8.26844 | 66689.493 | 94.88 |
| ^1B1 | 2 | 0.6707799 | 18.25285 | 147219.174 | 92.38 |
| ^1B1 | 3 | 0.6968896 | 18.96333 | 152949.585 | 88.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2497169 | 6.79514 | 54806.518 | 99.46 |
| ^3B1 | 2 | 0.5940420 | 16.16471 | 130377.147 | 99.42 |
| ^3B1 | 3 | 0.6639061 | 18.06580 | 145710.536 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3038597 | 8.26844 | 66689.493 | 94.88 |
| ^1B2 | 2 | 0.6707799 | 18.25285 | 147219.174 | 92.38 |
| ^1B2 | 3 | 0.6968896 | 18.96333 | 152949.585 | 88.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2497169 | 6.79514 | 54806.518 | 99.46 |
| ^3B2 | 2 | 0.5940420 | 16.16471 | 130377.147 | 99.42 |
| ^3B2 | 3 | 0.6639061 | 18.06580 | 145710.536 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6724120 | 18.29726 | 147577.375 | 7.69 |
| ^1A2 | 2 | 0.8747205 | 23.80236 | 191978.955 | 77.16 |
| ^1A2 | 3 | 0.9218430 | 25.08462 | 202321.148 | 4.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6581053 | 17.90796 | 144437.408 | 2.27 |
| ^3A2 | 2 | 0.8200701 | 22.31524 | 179984.578 | 99.43 |
| ^3A2 | 3 | 0.9317103 | 25.35313 | 204486.779 | 21.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.6944885474
2 ^1A1 -120.4989435790
3 ^1A1 -120.3358473445
1 ^3A1 -120.7138900165
2 ^3A1 -120.5957387325
3 ^3A1 -120.3656606384
1 ^1B1 -120.7134772409
2 ^1B1 -120.3465570133
3 ^1B1 -120.3204473390
1 ^3B1 -120.7676200612
2 ^3B1 -120.4232949362
3 ^3B1 -120.3534308754
1 ^1B2 -120.7134772409
2 ^1B2 -120.3465570133
3 ^1B2 -120.3204473390
1 ^3B2 -120.7676200612
2 ^3B2 -120.4232949362
3 ^3B2 -120.3534308754
1 ^1A2 -120.3449249313
2 ^1A2 -120.1426164451
3 ^1A2 -120.0954939431
1 ^3A2 -120.3592316725
2 ^3A2 -120.1972668456
3 ^3A2 -120.0856266050
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 640.316 94.946
Date and time (Linux) : Wed Oct 9 15:37:06 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 41 seconds
Total wall time used in DALTON: 1 minute 35 seconds
Date and time (Linux) : Wed Oct 9 15:37:06 2019
Host name : nazare063.cluster
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