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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:44:52 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.53939379 Isotope 1
3 : 0.00000000 0.00000000 -1.46060621 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.739252 0.000000 1.000000 0.000000
IC 5.739252 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 88056.60 MHz ( 2.937252 cm-1)
@ Nuclear repulsion energy : 13.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li 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 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li 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 0.47272542 1.20154810 4.00793303
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383511 -2.663393 -1.507691 -0.649752 -0.179955
-0.104897
Huckel EWMO eigenvalues for symmetry : 2
-0.741671 -0.118329
Huckel EWMO eigenvalues for symmetry : 3
-0.741671 -0.118329
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:52 2019
Host name : nazare062.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 12
@ 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 6 | 4 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 12 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 -106.570242191 1.52D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.963041
@ MULPOP Li 0.61; F -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.659299495 5.87D-01 -8.91D-02 4 1 1 0
Virial theorem: -V/T = 1.990854
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.676342107 1.37D-01 -1.70D-02 4 1 1 0
Virial theorem: -V/T = 1.981546
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.679137193 4.01D-02 -2.80D-03 4 1 1 0
Virial theorem: -V/T = 1.983191
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.679506066 8.05D-03 -3.69D-04 4 1 1 0
Virial theorem: -V/T = 1.983057
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.679523727 1.72D-03 -1.77D-05 4 1 1 0
Virial theorem: -V/T = 1.983040
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.679524160 3.69D-04 -4.33D-07 4 1 1 0
Virial theorem: -V/T = 1.983063
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.679524178 4.94D-05 -1.78D-08 4 1 1 0
Virial theorem: -V/T = 1.983060
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.679524178 5.92D-06 -5.39D-10 4 1 1 0
Virial theorem: -V/T = 1.983060
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.679524178 1.29D-06 -4.80D-12 4 1 1 0
Virial theorem: -V/T = 1.983060
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 11 -106.679524178 3.72D-07 -2.70D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.679524178337 3.72D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11773659 -2.45755600 -1.40701926 -0.50830433 0.01097827
0.08264327 0.15521145 0.32853355 0.37838284 0.50773634
0.78572416 1.92611879 2.45329647 4.09120714 4.11316840
8.32950012
2 B1 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188
4.04087675
3 B2 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188
4.04087675
4 A2 0.37838284 4.09120714
E(LUMO) : 0.01097827 au (symmetry 1)
- E(HOMO) : -0.50830433 au (symmetry 1)
------------------------------------------
gap : 0.51928260 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.679524178337
@ Nuclear repulsion: 13.500000000000
@ Electronic energy: -120.179524178337
@ Final gradient norm: 0.000000371503
Date and time (Linux) : Wed Oct 9 16:44:52 2019
Host name : nazare062.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 Li :s 0.0007 0.9528 0.3435 -0.4246 0.1366 -0.2075 0.2206
2 Li :s 0.0017 -0.0038 0.0775 -0.2971 0.0481 -0.2826 0.8590
3 Li :s -0.0002 -0.0029 0.0084 -0.0788 -0.9351 0.6147 -1.4778
4 Li :pz 0.0007 -0.0012 -0.0520 0.0735 0.0888 -0.4097 -0.7697
5 Li :pz -0.0002 0.0006 0.0137 -0.0663 0.5089 1.0403 0.3753
6 Li :dxx -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612
7 Li :dyy -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612
8 Li :dzz -0.0001 0.0014 -0.0321 0.0573 0.0045 -0.0395 0.2428
9 F :s 1.0008 -0.0038 0.0084 0.0034 -0.0062 -0.0104 -0.0180
10 F :s 0.0054 0.1548 -0.9427 -0.0042 0.0137 -0.1041 -0.0417
11 F :s -0.0030 -0.0309 -0.0361 0.0133 0.0738 0.1225 0.2111
12 F :pz -0.0005 -0.0963 0.0456 -1.0116 0.0370 -0.0933 0.0428
13 F :pz 0.0005 0.0283 0.0182 -0.0445 -0.0254 -0.0325 -0.1577
16 F :dzz -0.0006 0.0069 -0.0057 0.0116 0.0009 -0.0032 -0.0038
Orbital 8 9 10 11 12 13 14
1 Li :s -0.3886 0.0000 0.4691 -1.5763 0.8677 -1.2530 0.0000
2 Li :s -0.8084 0.0000 1.0576 -5.2764 1.5773 -2.5721 0.0000
3 Li :s 0.7075 -0.0000 -0.5654 -0.1050 -0.1228 0.3970 0.0000
4 Li :pz -0.7890 0.0000 1.3649 -0.5055 -0.3049 -1.0334 -0.0000
5 Li :pz 0.4553 0.0000 -0.4629 0.2171 -0.0015 0.3338 0.0000
6 Li :dxx -0.2539 -0.4997 -0.2587 1.3340 -0.2484 0.4576 0.0354
7 Li :dyy -0.2539 0.4997 -0.2587 1.3340 -0.2484 0.4576 -0.0354
8 Li :dzz 0.3341 -0.0000 0.6742 1.2373 -0.6509 0.1744 -0.0000
9 F :s 0.0064 0.0000 0.0636 -0.0223 -0.0567 -0.7550 0.0000
10 F :s 0.1881 0.0000 -0.1127 0.0393 -0.2491 -3.0507 0.0000
11 F :s 0.1089 -0.0000 -1.3097 0.7547 0.4294 4.9627 -0.0000
12 F :pz -0.1664 -0.0000 -0.1266 -0.0897 -1.3675 0.1088 -0.0000
13 F :pz -0.1051 0.0000 -0.1349 -0.3566 2.1683 -0.3935 0.0000
14 F :dxx -0.0011 -0.0052 0.0218 -0.0076 -0.0316 -0.1352 -0.5009
15 F :dyy -0.0011 0.0052 0.0218 -0.0076 -0.0316 -0.1352 0.5009
16 F :dzz 0.0054 -0.0000 0.0207 0.0035 0.0182 -0.1762 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234
2 Li :px 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631
3 Li :dxz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276
4 F :px -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681
5 F :px -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102
6 F :dxz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234
2 Li :py 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631
3 Li :dyz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276
4 F :py -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681
5 F :py -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102
6 F :dyz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9993 -0.0708
2 F :dxy -0.0105 1.0018
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:44:52 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1177
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4576
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 : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -106.8808897296855065
Iter. 1: Coupled cluster CC2 energy : -106.8806654108795300
Iter. 2: Coupled cluster CC2 energy : -106.8834406624074091
Iter. 3: Coupled cluster CC2 energy : -106.8843684346430365
Iter. 4: Coupled cluster CC2 energy : -106.8844316836008090
Iter. 5: Coupled cluster CC2 energy : -106.8844320211514969
Iter. 6: Coupled cluster CC2 energy : -106.8844543375126079
Iter. 7: Coupled cluster CC2 energy : -106.8844596317906195
Iter. 8: Coupled cluster CC2 energy : -106.8844575524066727
Iter. 9: Coupled cluster CC2 energy : -106.8844573304305925
Iter. 10: Coupled cluster CC2 energy : -106.8844574296253143
Iter. 11: Coupled cluster CC2 energy : -106.8844573138247966
Iter. 12: Coupled cluster CC2 energy : -106.8844572854960830
Iter. 13: Coupled cluster CC2 energy : -106.8844572992452839
Iter. 14: Coupled cluster CC2 energy : -106.8844572950650331
CC2 energy converged to within 0.10D-07 is -106.884457295065
Final 2-norm of the CC vector function: 6.34550126D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6795241783
Total MP2 energy: -106.8808897297
Total CC2 energy: -106.8844572951
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920559838 5.2261091649
2 0.2827530138 7.6941008939
3 0.3460315979 9.4159987588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.692401311270118
@@ 1 2 -106.601704281306155
@@ 1 3 -106.538425697181935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2614 %
Double Excitation Contribution : 7.7386 %
||T1||/||T2|| : 3.4529
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 | 13 | | 0.868195 |
| 1 1 | 2 2 | 14 | | -0.297709 |
| 1 1 | 3 2 | 15 | | -0.259787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.077760 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.070730 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065781 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087130 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.082079 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057527 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087130 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.082079 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6504 %
Double Excitation Contribution : 7.3496 %
||T1||/||T2|| : 3.5505
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 | 13 | | 0.252825 |
| 1 1 | 2 2 | 14 | | 0.890757 |
| 1 1 | 3 2 | 15 | | -0.204134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.074813 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.063978 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.067507 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.077423 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.085667 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.059608 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.077422 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.085669 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.059608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192510
Printed all double excitations greater than 0.054220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8337 %
Double Excitation Contribution : 8.1663 %
||T1||/||T2|| : 3.3534
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 | 13 | | 0.306132 |
| 1 1 | 3 2 | 15 | | 0.896626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.073594 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.076049 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.069201 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | -0.089949 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.085230 |
| 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.059709 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | -0.089955 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.085226 |
| 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.059710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057154
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917651235 5.2181944528
2 0.2799237541 7.6171128229
3 0.3390313266 9.2255116884
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.692692171596391
@@ 1 2 -106.604533540942768
@@ 1 3 -106.545425968425974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1084 %
Double Excitation Contribution (+/-): 1.0273 % / 1.8643 %
||T1||/||T2|| : 5.7950
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 | 13 | | 0.885035 |
| 1 1 | 2 2 | 14 | | -0.320807 |
| 1 1 | 3 2 | 15 | | -0.263087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.035420 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038261 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044688 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037829 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041812 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038261 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044688 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037829 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1430 %
Double Excitation Contribution (+/-): 1.0374 % / 1.8195 %
||T1||/||T2|| : 5.8311
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 | 13 | | 0.267433 |
| 1 1 | 2 2 | 14 | | 0.902411 |
| 1 1 | 3 2 | 15 | | -0.225328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.036551 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.035367 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.035779 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.039237 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038005 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043258 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.035779 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.039236 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038005 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.033805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6757 %
Double Excitation Contribution (+/-): 0.9370 % / 1.3872 %
||T1||/||T2|| : 6.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 15 | | 0.260303 |
| 2 2 | 1 1 | 25 | | 0.614988 |
| 2 2 | 2 1 | 26 | | 0.233437 |
| 3 3 | 1 1 | 30 | | 0.616110 |
| 3 3 | 2 1 | 31 | | 0.233816 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.030559 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.030620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030491
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2687386873 7.3127516711
2 0.2727197863 7.4210828872
3 0.3628232956 9.8729240959
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.615718607804894
@@ 2 2 -106.611737508744653
@@ 2 3 -106.521633999501432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2811 %
Double Excitation Contribution : 7.7189 %
||T1||/||T2|| : 3.4576
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 | | 0.906862 |
| 2 1 | 2 2 | 7 | | 0.261933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.056149 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.088640 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089876 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060236 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.086523 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.088323 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.077457 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.072184 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069184 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8893 %
Double Excitation Contribution : 7.1107 %
||T1||/||T2|| : 3.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.861289 |
| 1 2 | 2 1 | 12 | | -0.305975 |
| 1 2 | 3 1 | 13 | | -0.245048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.056754 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.099666 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.086016 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055127 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.055889 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.057197 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082465 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.074519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2665 %
Double Excitation Contribution : 6.7335 %
||T1||/||T2|| : 3.7217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.263480 |
| 1 2 | 2 1 | 12 | | 0.889882 |
| 1 2 | 3 1 | 13 | | -0.210947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.066993 |
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.055778 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.054757 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.054796 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.084715 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.093131 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057197 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072692 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.078531 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.052067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2673496253 7.2749533721
2 0.2715820568 7.3901236933
3 0.3598834016 9.7929255114
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.617107669777738
@@ 2 2 -106.612875238220695
@@ 2 3 -106.524573893475363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0850 %
Double Excitation Contribution (+/-): 0.9686 % / 1.9465 %
||T1||/||T2|| : 5.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | -0.255361 |
| 2 1 | 1 2 | 6 | | 0.894267 |
| 2 1 | 2 2 | 7 | | 0.280383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | -0.034201 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042956 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039794 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043911 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038870 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042559 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039545 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043442 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.036756 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.035722 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.7636 % / 1.6747 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.846031 |
| 1 2 | 2 1 | 12 | | -0.325041 |
| 1 2 | 3 1 | 13 | | -0.237391 |
| 2 1 | 1 2 | 6 | | 0.274394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043179 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041566 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.034804 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040370 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033533 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5461 %
Double Excitation Contribution (+/-): 0.7721 % / 1.6818 %
||T1||/||T2|| : 6.3048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.294942 |
| 1 2 | 2 1 | 12 | | 0.895199 |
| 1 2 | 3 1 | 13 | | -0.220140 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.042460 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.043463 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033332 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.036305 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034846 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.039325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.031330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2687386873 7.3127516711
2 0.2727197863 7.4210828872
3 0.3628232956 9.8729240959
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.615718607804894
@@ 3 2 -106.611737508744653
@@ 3 3 -106.521633999501432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2811 %
Double Excitation Contribution : 7.7189 %
||T1||/||T2|| : 3.4576
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 | | 0.906862 |
| 3 1 | 2 2 | 7 | | 0.261933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.086523 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.088323 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060184 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.056149 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.088640 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089876 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060236 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.077457 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.072184 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8893 %
Double Excitation Contribution : 7.1107 %
||T1||/||T2|| : 3.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.861289 |
| 1 3 | 2 1 | 14 | | -0.305975 |
| 1 3 | 3 1 | 15 | | -0.245048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082465 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.074519 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.056754 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.099666 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.086016 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055127 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.055889 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.057197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2665 %
Double Excitation Contribution : 6.7335 %
||T1||/||T2|| : 3.7217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.263480 |
| 1 3 | 2 1 | 14 | | 0.889882 |
| 1 3 | 3 1 | 15 | | -0.210947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.055778 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.054757 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072692 |
| 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.066993 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.078531 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.052067 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.054796 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.084715 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.093131 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2673496253 7.2749533721
2 0.2715820568 7.3901236933
3 0.3598834016 9.7929255114
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.617107669777738
@@ 3 2 -106.612875238220695
@@ 3 3 -106.524573893475363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0850 %
Double Excitation Contribution (+/-): 0.9686 % / 1.9465 %
||T1||/||T2|| : 5.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | -0.255361 |
| 3 1 | 1 2 | 6 | | 0.894267 |
| 3 1 | 2 2 | 7 | | 0.280383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042559 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043442 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.034201 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042956 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039794 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043911 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.036756 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.035722 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034182 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038870 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.039545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution (+/-): 0.7636 % / 1.6747 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.846031 |
| 1 3 | 2 1 | 14 | | -0.325041 |
| 1 3 | 3 1 | 15 | | -0.237391 |
| 3 1 | 1 2 | 6 | | 0.274394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040370 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036531 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043179 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041566 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033533 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.034804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5461 %
Double Excitation Contribution (+/-): 0.7721 % / 1.6818 %
||T1||/||T2|| : 6.3048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.294942 |
| 1 3 | 2 1 | 14 | | 0.895199 |
| 1 3 | 3 1 | 15 | | -0.220140 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.036305 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.039325 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.042460 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.043463 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033332 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.031330
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471019860 9.4451255002
2 0.3485581628 9.4847500869
3 0.4591064492 12.4929219831
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.537355309098260
@@ 4 2 -106.535899132285692
@@ 4 3 -106.425350845840740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0194 %
Double Excitation Contribution : 6.9806 %
||T1||/||T2|| : 3.6504
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 | 10 | | 0.651359 |
| 3 2 | 1 1 | 5 | | 0.651323 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.068202 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066649 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060268 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059105 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.060271 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059108 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068205 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.192893
Printed all double excitations greater than 0.052842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2473 %
Double Excitation Contribution : 6.7527 %
||T1||/||T2|| : 3.7160
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 | 10 | | -0.652555 |
| 3 2 | 1 1 | 5 | | 0.652579 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067189 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066482 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060034 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059231 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060032 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.059229 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067186 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.066480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.193129
Printed all double excitations greater than 0.051972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5787 %
Double Excitation Contribution : 6.4213 %
||T1||/||T2|| : 3.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 11 | | 0.654770 |
| 3 2 | 2 1 | 6 | | 0.654678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059196 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.064471 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.051932 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.070328 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.064480 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.051939 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.070337 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193472
Printed all double excitations greater than 0.050681
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3447878022 9.3821533567
2 0.3480883461 9.4719657250
3 0.4546267644 12.3710235587
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.539669492859289
@@ 4 2 -106.536368948956991
@@ 4 3 -106.429830530647180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5877 %
Double Excitation Contribution (+/-): 0.7391 % / 1.6732 %
||T1||/||T2|| : 6.3603
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 | 10 | | 0.659077 |
| 2 3 | 2 1 | 11 | | 0.213795 |
| 3 2 | 1 1 | 5 | | 0.659238 |
| 3 2 | 2 1 | 6 | | 0.213845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033512 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.033367 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033502 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.033359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4562 %
Double Excitation Contribution (+/-): 0.7726 % / 1.7712 %
||T1||/||T2|| : 6.1896
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 | 10 | | 0.666150 |
| 3 2 | 1 1 | 5 | | -0.666032 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034687 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.034071 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034688 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8049 %
Double Excitation Contribution (+/-): 0.6683 % / 1.5269 %
||T1||/||T2|| : 6.6750
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 | 10 | | -0.211060 |
| 2 3 | 2 1 | 11 | | 0.659598 |
| 3 2 | 1 1 | 5 | | -0.210989 |
| 3 2 | 2 1 | 6 | | 0.659378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 34 | 0.007127 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 218 | -0.007130 |
| 1 2 3 1 | 8 2 1 1 | 20 2 | (-) 44 | -0.006339 |
| 1 2 3 1 | 12 2 1 1 | 24 2 | (-) 48 | 0.007026 |
| 3 1 1 2 | 2 2 1 1 | 2 12 | (-) 266 | -0.007028 |
| 3 1 1 2 | 2 12 1 1 | 2 22 | (-) 506 | -0.006341 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | -0.007185 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | 0.007562 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | -0.006047 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | 0.007206 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.010718 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.011896 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | 0.016395 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | -0.017974 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | 0.017314 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.019096 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.029311 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.019491 |
| 4 1 1 1 | 2 3 2 2 | 4 15 | (-) 776 | 0.016021 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | -0.007188 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | 0.007564 |
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.007640 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.013740 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.013153 |
| 3 1 2 1 | 2 1 1 2 | 6 13 | (+) 750 | -0.007673 |
| 3 1 2 1 | 2 1 1 2 | 6 13 | (-) 750 | 0.008010 |
| 3 1 2 1 | 4 1 1 2 | 8 13 | (+) 752 | 0.009358 |
| 3 1 2 1 | 4 1 1 2 | 8 13 | (-) 752 | -0.010661 |
| 3 1 2 1 | 2 2 1 2 | 6 14 | (+) 764 | 0.010531 |
| 3 1 2 1 | 2 2 1 2 | 6 14 | (-) 764 | -0.011029 |
| 3 1 2 1 | 4 2 1 2 | 8 14 | (+) 766 | 0.017244 |
| 3 1 2 1 | 4 2 1 2 | 8 14 | (-) 766 | -0.018206 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.026575 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (+) 778 | 0.023435 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | -0.025660 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.017909 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | -0.017584 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | -0.006725 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.009576 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.010337 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.007611 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.008466 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | 0.007805 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | -0.006723 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.023783 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.011947 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | -0.011008 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.011754 |
| 2 1 3 1 | 2 1 1 2 | 11 13 | (+) 755 | 0.008590 |
| 2 1 3 1 | 2 1 1 2 | 11 13 | (-) 755 | -0.009394 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.018021 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.029540 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.009580 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.010341 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.007613 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.008469 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.011952 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.011757 |
| 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | 0.007209 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.007644 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.013745 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.013156 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | 0.007807 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.010723 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.011902 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.016402 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.017981 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.023793 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (-) 941 | 0.016028 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.026585 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | -0.025670 |
| 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | -0.017590 |
| 3 2 2 2 | 4 1 1 1 | 8 25 | (+) 920 | -0.007675 |
| 3 2 2 2 | 4 1 1 1 | 8 25 | (-) 920 | 0.008012 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | 0.017321 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.019103 |
| 3 2 2 2 | 4 2 1 1 | 8 26 | (+) 934 | 0.010535 |
| 3 2 2 2 | 4 2 1 1 | 8 26 | (-) 934 | -0.011034 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | 0.018028 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.029553 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.029323 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | -0.019497 |
| 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | 0.011011 |
| 3 2 2 2 | 4 5 1 1 | 8 29 | (+) 976 | -0.023443 |
| 2 2 3 2 | 1 1 1 1 | 10 25 | (+) 922 | 0.009361 |
| 2 2 3 2 | 1 1 1 1 | 10 25 | (-) 922 | -0.010664 |
| 2 2 3 2 | 4 1 1 1 | 13 25 | (+) 925 | 0.008593 |
| 2 2 3 2 | 4 1 1 1 | 13 25 | (-) 925 | -0.009398 |
| 2 2 3 2 | 1 2 1 1 | 10 26 | (+) 936 | 0.017250 |
| 2 2 3 2 | 1 2 1 1 | 10 26 | (-) 936 | -0.018212 |
| 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | 0.006049 |
| 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | -0.017915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.005926
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.8844572950650331
Iter. 1: Coupled cluster CCSD energy : -106.8785961483413445
Iter. 2: Coupled cluster CCSD energy : -106.8805333387806797
Iter. 3: Coupled cluster CCSD energy : -106.8816621610837529
Iter. 4: Coupled cluster CCSD energy : -106.8815813358645670
Iter. 5: Coupled cluster CCSD energy : -106.8815469917089160
Iter. 6: Coupled cluster CCSD energy : -106.8815282988384041
Iter. 7: Coupled cluster CCSD energy : -106.8815200921260953
Iter. 8: Coupled cluster CCSD energy : -106.8815226281014645
Iter. 9: Coupled cluster CCSD energy : -106.8815244952990042
Iter. 10: Coupled cluster CCSD energy : -106.8815248050391347
Iter. 11: Coupled cluster CCSD energy : -106.8815251398119983
Iter. 12: Coupled cluster CCSD energy : -106.8815252249428909
Iter. 13: Coupled cluster CCSD energy : -106.8815252055826477
Iter. 14: Coupled cluster CCSD energy : -106.8815251841794236
Iter. 15: Coupled cluster CCSD energy : -106.8815251800481292
CCSD energy converged to within 0.10D-07 is -106.881525180048
Final 2-norm of the CC vector function: 1.50632592D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8844572951
Total CCSD energy: -106.8815251800
+--------------------------------------------+
! 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: 1334
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 0.2306289323 6.2757324881
2 0.3226972103 8.7810377725
3 0.3731398083 10.1536506890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.650896247700288
@@ 1 2 -106.558827969763257
@@ 1 3 -106.508385371699049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3774 %
Double Excitation Contribution : 4.6226 %
||T1||/||T2|| : 4.5424
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 | 13 | | 0.857468 |
| 1 1 | 2 2 | 14 | | -0.345532 |
| 1 1 | 3 2 | 15 | | -0.276429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.059761 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.057113 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.061625 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050824 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.057113 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.061625 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195323
Printed all double excitations greater than 0.043000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5734 %
Double Excitation Contribution : 4.4266 %
||T1||/||T2|| : 4.6466
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 | 13 | | 0.292864 |
| 1 1 | 2 2 | 14 | | 0.871113 |
| 1 1 | 3 2 | 15 | | -0.263162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.044562 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062053 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.050515 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.062190 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.051771 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.050515 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.062190 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.051771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195523
Printed all double excitations greater than 0.042079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6798 %
Double Excitation Contribution : 4.3202 %
||T1||/||T2|| : 4.7061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.641214 |
| 2 2 | 2 1 | 26 | | 0.242405 |
| 3 3 | 1 1 | 30 | | -0.641209 |
| 3 3 | 2 1 | 31 | | -0.242400 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.061145 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.060280 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.041838 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.041827 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.041826 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.061146 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.060279 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.041838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041570
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.2268536595 6.1730020877
2 0.3162685256 8.6061043629
3 0.3611968144 9.8286652933
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.654671520562445
@@ 1 2 -106.565256654472961
@@ 1 3 -106.520328365603177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3691 %
Double Excitation Contribution (+/-): 0.4824 % / 1.1485 %
||T1||/||T2|| : 7.7664
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 | 13 | | 0.860525 |
| 1 1 | 2 2 | 14 | | -0.379596 |
| 1 1 | 3 2 | 15 | | -0.274949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.029684 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.029471 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.031236 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025621 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.029471 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.031236 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4341 %
Double Excitation Contribution (+/-): 0.4857 % / 1.0802 %
||T1||/||T2|| : 7.9286
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 | 13 | | 0.309833 |
| 1 1 | 2 2 | 14 | | 0.865978 |
| 1 1 | 3 2 | 15 | | -0.303202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.030696 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.025491 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.031516 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.025883 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.025491 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.031516 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.025883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7451 %
Double Excitation Contribution (+/-): 0.4714 % / 0.7835 %
||T1||/||T2|| : 8.8705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.613753 |
| 2 2 | 2 1 | 26 | | 0.300069 |
| 3 3 | 1 1 | 30 | | 0.614653 |
| 3 3 | 2 1 | 31 | | 0.300466 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.024611 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.024648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022405
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2983176857 8.1176371623
2 0.3070777440 8.3560104744
3 0.3894333156 10.5970195740
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.583207494346510
@@ 2 2 -106.574447436044210
@@ 2 3 -106.492091864483939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3657 %
Double Excitation Contribution : 4.6343 %
||T1||/||T2|| : 4.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.849832 |
| 1 2 | 2 1 | 12 | | -0.348221 |
| 1 2 | 3 1 | 13 | | -0.257407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.073165 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.075563 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056629 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.056979 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.058401 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.043777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4221 %
Double Excitation Contribution : 4.5779 %
||T1||/||T2|| : 4.5655
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 | | 0.887798 |
| 2 1 | 2 2 | 7 | | 0.348683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.059257 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066143 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.052456 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.056351 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.064057 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.061236 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6257 %
Double Excitation Contribution : 4.3743 %
||T1||/||T2|| : 4.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.296371 |
| 1 2 | 2 1 | 12 | | 0.873609 |
| 1 2 | 3 1 | 13 | | -0.271018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.043717 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.064962 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.078979 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058011 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.050668 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.059919 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041830
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2942478956 8.0068925396
2 0.3044692185 8.2850288853
3 0.3857852607 10.4977509526
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.587277284467675
@@ 2 2 -106.577055961526298
@@ 2 3 -106.495739919304327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.3467 % / 1.1055 %
||T1||/||T2|| : 8.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.852222 |
| 1 2 | 2 1 | 12 | | -0.381163 |
| 1 2 | 3 1 | 13 | | -0.258383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033582 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.036697 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.027973 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.029024 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.029585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4394 %
Double Excitation Contribution (+/-): 0.4452 % / 1.1154 %
||T1||/||T2|| : 7.9421
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 | | 0.895205 |
| 2 1 | 2 2 | 7 | | 0.377257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.028182 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.025794 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032631 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026198 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.028567 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026756 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032418 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.031039 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.3480 % / 1.0756 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.335139 |
| 1 2 | 2 1 | 12 | | 0.864713 |
| 1 2 | 3 1 | 13 | | -0.282522 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.032034 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.036476 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.028545 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.025142 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2983176857 8.1176371623
2 0.3070777440 8.3560104744
3 0.3894333156 10.5970195740
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.583207494346510
@@ 3 2 -106.574447436044210
@@ 3 3 -106.492091864483939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3657 %
Double Excitation Contribution : 4.6343 %
||T1||/||T2|| : 4.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.849832 |
| 1 3 | 2 1 | 14 | | -0.348221 |
| 1 3 | 3 1 | 15 | | -0.257407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.056979 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.058401 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.043777 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.073165 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.075563 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4221 %
Double Excitation Contribution : 4.5779 %
||T1||/||T2|| : 4.5655
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 | | 0.887798 |
| 3 1 | 2 2 | 7 | | 0.348683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.056351 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.064057 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051789 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.059257 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066143 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.052456 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.061236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6257 %
Double Excitation Contribution : 4.3743 %
||T1||/||T2|| : 4.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.296371 |
| 1 3 | 2 1 | 14 | | 0.873609 |
| 1 3 | 3 1 | 15 | | -0.271018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.043717 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.050668 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.059919 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045133 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.064962 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.078979 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041830
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2942478956 8.0068925396
2 0.3044692185 8.2850288853
3 0.3857852607 10.4977509526
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.587277284467675
@@ 3 2 -106.577055961526298
@@ 3 3 -106.495739919304327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.3467 % / 1.1055 %
||T1||/||T2|| : 8.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.852222 |
| 1 3 | 2 1 | 14 | | -0.381163 |
| 1 3 | 3 1 | 15 | | -0.258383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.029024 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.029585 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033582 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.036697 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.027973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4394 %
Double Excitation Contribution (+/-): 0.4452 % / 1.1154 %
||T1||/||T2|| : 7.9421
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 | | 0.895205 |
| 3 1 | 2 2 | 7 | | 0.377257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.028567 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032418 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026142 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.028182 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.025794 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032631 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026198 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.031039 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.026756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.3480 % / 1.0756 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.335139 |
| 1 3 | 2 1 | 14 | | 0.864713 |
| 1 3 | 3 1 | 15 | | -0.282522 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.025142 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.029985 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.032034 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.036476 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.028545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.3731392703 10.1536360480
2 0.3746888829 10.1958031512
3 0.4807830270 13.0827716701
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.508385909745726
@@ 4 2 -106.506836297168135
@@ 4 3 -106.400742153021497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4278 %
Double Excitation Contribution : 4.5722 %
||T1||/||T2|| : 4.5685
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 | 10 | | 0.640369 |
| 2 3 | 2 1 | 11 | | 0.242081 |
| 3 2 | 1 1 | 5 | | 0.640371 |
| 3 2 | 2 1 | 6 | | 0.242081 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.051233 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.056375 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.045598 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.045598 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.051233 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.056375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6714 %
Double Excitation Contribution : 4.3286 %
||T1||/||T2|| : 4.7013
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 | 10 | | -0.641352 |
| 2 3 | 2 1 | 11 | | -0.241888 |
| 3 2 | 1 1 | 5 | | 0.641351 |
| 3 2 | 2 1 | 6 | | 0.241888 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049734 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.055741 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.042162 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.045438 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.042162 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.045438 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.049734 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.055741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4624 %
Double Excitation Contribution : 4.5376 %
||T1||/||T2|| : 4.5868
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 | 10 | | -0.250754 |
| 2 3 | 2 1 | 11 | | 0.638683 |
| 3 2 | 1 1 | 5 | | -0.250737 |
| 3 2 | 2 1 | 6 | | 0.638640 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.055003 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.050413 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.044358 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.056949 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.050417 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.044361 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.056952 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.055007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042603
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.3689664434 10.0400876529
2 0.3740040265 10.1771672624
3 0.4757399687 12.9455430732
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.512558736611140
@@ 4 2 -106.507521153504129
@@ 4 3 -106.405785211317564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution (+/-): 0.3094 % / 1.0523 %
||T1||/||T2|| : 8.5111
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 | 10 | | 0.637669 |
| 2 3 | 2 1 | 11 | | 0.270674 |
| 3 2 | 1 1 | 5 | | 0.637673 |
| 3 2 | 2 1 | 6 | | 0.270675 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.024592 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.027653 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.024592 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.027653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5553 %
Double Excitation Contribution (+/-): 0.3248 % / 1.1199 %
||T1||/||T2|| : 8.2595
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 | 10 | | 0.649151 |
| 2 3 | 2 1 | 11 | | 0.249257 |
| 3 2 | 1 1 | 5 | | -0.649149 |
| 3 2 | 2 1 | 6 | | -0.249256 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.025837 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028509 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.025837 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6247 %
Double Excitation Contribution (+/-): 0.3164 % / 1.0589 %
||T1||/||T2|| : 8.4683
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 | 10 | | -0.283564 |
| 2 3 | 2 1 | 11 | | 0.633492 |
| 3 2 | 1 1 | 5 | | -0.283564 |
| 3 2 | 2 1 | 6 | | 0.633493 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.026598 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.023487 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.023487 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.026598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023455
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.8815251800481292
Iter. 1: Coupled cluster CC3 energy : -106.8852211753372927
Iter. 2: Coupled cluster CC3 energy : -106.8847594670097436
Iter. 3: Coupled cluster CC3 energy : -106.8848501881976034
Iter. 4: Coupled cluster CC3 energy : -106.8848812870115239
Iter. 5: Coupled cluster CC3 energy : -106.8848875774024236
Iter. 6: Coupled cluster CC3 energy : -106.8848863962082731
Iter. 7: Coupled cluster CC3 energy : -106.8848861261319598
Iter. 8: Coupled cluster CC3 energy : -106.8848861832359489
Iter. 9: Coupled cluster CC3 energy : -106.8848861485393513
Iter. 10: Coupled cluster CC3 energy : -106.8848861971331132
Iter. 11: Coupled cluster CC3 energy : -106.8848861963704735
CC3 energy converged to within 0.10D-07 is -106.884886196370
Final 2-norm of the CC vector function: 4.90533732D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8815251800
Total CC3 energy: -106.8848861964
+--------------------------------------------+
! 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: 1334
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= 0.373140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2276150440 6.1937204145
2 0.3214085524 8.7459716066
3 0.3741253820 10.1804695112
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.657271152360579
@@ 1 2 -106.563477644011968
@@ 1 3 -106.510760814409934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9671 %
Double Excitation Contribution : 9.0329 %
||T1||/||T2|| : 3.1734
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 | 13 | | 0.840849 |
| 1 1 | 2 2 | 14 | | -0.327486 |
| 1 1 | 3 2 | 15 | | -0.275392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.082864 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064321 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061110 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096873 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.090882 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096873 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.090882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8213 %
Double Excitation Contribution : 8.1787 %
||T1||/||T2|| : 3.3507
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 | 13 | | 0.273623 |
| 1 1 | 2 2 | 14 | | 0.859790 |
| 1 1 | 3 2 | 15 | | -0.252890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.070804 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.062699 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063623 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.084634 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.089565 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.084634 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.089565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191647
Printed all double excitations greater than 0.057197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0690 %
Double Excitation Contribution : 6.9310 %
||T1||/||T2|| : 3.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.631787 |
| 2 2 | 2 1 | 26 | | 0.240516 |
| 3 3 | 1 1 | 30 | | -0.631788 |
| 3 3 | 2 1 | 31 | | -0.240516 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083427 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.075007 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.056883 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.056883 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083427 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.075007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192945
Printed all double excitations greater than 0.052654
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= 0.374125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227614 6.193696
2 0.321410 8.746011
3 0.374126 10.180496
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.510759832419126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9671 %
Double Excitation Contribution : 9.0329 %
||T1||/||T2|| : 3.1734
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 | 13 | | 0.840850 |
| 1 1 | 2 2 | 14 | | -0.327481 |
| 1 1 | 3 2 | 15 | | -0.275393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.082864 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064321 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061110 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096873 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.090882 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096873 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.090882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8213 %
Double Excitation Contribution : 8.1787 %
||T1||/||T2|| : 3.3507
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 | 13 | | 0.273620 |
| 1 1 | 2 2 | 14 | | 0.859791 |
| 1 1 | 3 2 | 15 | | -0.252889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.070805 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.062699 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063623 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.084634 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.089565 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.084634 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.089565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191647
Printed all double excitations greater than 0.057197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0690 %
Double Excitation Contribution : 6.9310 %
||T1||/||T2|| : 3.6644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.631787 |
| 2 2 | 2 1 | 26 | | 0.240516 |
| 3 3 | 1 1 | 30 | | -0.631788 |
| 3 3 | 2 1 | 31 | | -0.240516 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083427 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.075007 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.056883 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.056883 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083427 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.075007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192945
Printed all double excitations greater than 0.052654
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= 0.321410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227823 6.199382
2 0.321534 8.749387
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= 0.321534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227823 6.199381
2 0.321534 8.749393
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.563351910131800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1671 %
Double Excitation Contribution : 8.8329 %
||T1||/||T2|| : 3.2127
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 | 13 | | 0.841639 |
| 1 1 | 2 2 | 14 | | -0.328288 |
| 1 1 | 3 2 | 15 | | -0.275440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.080939 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.063581 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061174 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.095346 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.089935 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.095346 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.089935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9776 %
Double Excitation Contribution : 8.0224 %
||T1||/||T2|| : 3.3860
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 | 13 | | 0.274421 |
| 1 1 | 2 2 | 14 | | 0.860335 |
| 1 1 | 3 2 | 15 | | -0.253214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.069476 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.062137 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063670 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.083361 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.088735 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.083361 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.088735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191810
Printed all double excitations greater than 0.056648
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228143 6.208077
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228143 6.208079
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.656743501665332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4850 %
Double Excitation Contribution : 8.5150 %
||T1||/||T2|| : 3.2778
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 | 13 | | 0.842896 |
| 1 1 | 2 2 | 14 | | -0.329310 |
| 1 1 | 3 2 | 15 | | -0.275726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.077867 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.062316 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061278 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.092870 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.088378 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.092870 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.088378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191296
Printed all double excitations greater than 0.058361
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.361197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255523917 6.1375927898
2 0.3167023538 8.6179094288
3 0.3637812941 9.8989925631
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.659333804679221
@@ 1 2 -106.568183842593157
@@ 1 3 -106.521104902236019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6030 %
Double Excitation Contribution (+/-): 1.1468 % / 2.2501 %
||T1||/||T2|| : 5.3327
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 | 13 | | 0.858524 |
| 1 1 | 2 2 | 14 | | -0.360326 |
| 1 1 | 3 2 | 15 | | -0.278773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042916 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049906 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039429 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046300 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042916 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049906 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039429 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8877 %
Double Excitation Contribution (+/-): 1.0840 % / 2.0283 %
||T1||/||T2|| : 5.5795
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 | 13 | | 0.287997 |
| 1 1 | 2 2 | 14 | | 0.870380 |
| 1 1 | 3 2 | 15 | | -0.286567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.035452 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038295 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042678 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037708 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045448 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038295 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042678 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037708 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8091 %
Double Excitation Contribution (+/-): 0.9535 % / 1.2375 %
||T1||/||T2|| : 6.6815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.612906 |
| 2 2 | 2 1 | 26 | | 0.294904 |
| 3 3 | 1 1 | 30 | | 0.613630 |
| 3 3 | 2 1 | 31 | | 0.295214 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.031530 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.031766 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032790 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032815 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.031568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029604
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= 0.363781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225539 6.137218
2 0.316694 8.617689
3 0.363798 9.899455
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.521087911985518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5989 %
Double Excitation Contribution (+/-): 1.1483 % / 2.2529 %
||T1||/||T2|| : 5.3294
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 | 13 | | 0.858519 |
| 1 1 | 2 2 | 14 | | -0.360271 |
| 1 1 | 3 2 | 15 | | -0.278790 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042952 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049946 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039451 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046326 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042952 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049946 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039451 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196569
Printed all double excitations greater than 0.036884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution (+/-): 1.0853 % / 2.0304 %
||T1||/||T2|| : 5.5764
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 | 13 | | 0.287918 |
| 1 1 | 2 2 | 14 | | 0.870388 |
| 1 1 | 3 2 | 15 | | -0.286550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.035478 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038325 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042708 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037729 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045469 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038326 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042708 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037729 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8091 %
Double Excitation Contribution (+/-): 0.9535 % / 1.2375 %
||T1||/||T2|| : 6.6815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.612907 |
| 2 2 | 2 1 | 26 | | 0.294905 |
| 3 3 | 1 1 | 30 | | 0.613632 |
| 3 3 | 2 1 | 31 | | 0.295215 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.031530 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.031766 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032790 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032816 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.031568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029604
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= 0.316694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225658 6.140466
2 0.316753 8.619294
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.568132967288548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6723 %
Double Excitation Contribution (+/-): 1.1190 % / 2.2087 %
||T1||/||T2|| : 5.3899
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 | 13 | | 0.858649 |
| 1 1 | 2 2 | 14 | | -0.361000 |
| 1 1 | 3 2 | 15 | | -0.278655 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042228 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049240 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039001 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045876 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042228 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049240 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039001 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9456 %
Double Excitation Contribution (+/-): 1.0605 % / 1.9940 %
||T1||/||T2|| : 5.6338
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 | 13 | | 0.288865 |
| 1 1 | 2 2 | 14 | | 0.870314 |
| 1 1 | 3 2 | 15 | | -0.286914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.035055 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.037735 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042132 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037355 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045088 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.037736 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042132 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037355 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034954
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225864 6.146059
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225866 6.146114
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.659020655698782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7984 %
Double Excitation Contribution (+/-): 1.0683 % / 2.1333 %
||T1||/||T2|| : 5.4986
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 | 13 | | 0.858828 |
| 1 1 | 2 2 | 14 | | -0.362124 |
| 1 1 | 3 2 | 15 | | -0.278604 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040958 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.048009 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.038195 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045086 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040958 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.048009 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.038195 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035786
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.389433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2985711968 8.1245355498
2 0.3057083605 8.3187476547
3 0.3911539785 10.6438411936
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.586314999582200
@@ 2 2 -106.579177835837214
@@ 2 3 -106.493732217893978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1044 %
Double Excitation Contribution : 7.8956 %
||T1||/||T2|| : 3.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.837146 |
| 1 2 | 2 1 | 12 | | -0.336962 |
| 1 2 | 3 1 | 13 | | -0.256666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.056464 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102047 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.096559 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.056743 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087584 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.080425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4930 %
Double Excitation Contribution : 8.5070 %
||T1||/||T2|| : 3.2795
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 | | 0.871564 |
| 2 1 | 2 2 | 7 | | 0.338323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059617 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096477 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094571 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094030 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092662 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.072231 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.066241 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191304
Printed all double excitations greater than 0.058333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7417 %
Double Excitation Contribution : 7.2583 %
||T1||/||T2|| : 3.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.285122 |
| 1 2 | 2 1 | 12 | | 0.863791 |
| 1 2 | 3 1 | 13 | | -0.260494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.062764 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.054978 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.090137 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099099 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057600 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076897 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.080378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192605
Printed all double excitations greater than 0.053882
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= 0.391154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298569 8.124480
2 0.305702 8.318562
3 0.391153 10.643816
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.493733131894743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0997 %
Double Excitation Contribution : 7.9003 %
||T1||/||T2|| : 3.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.837130 |
| 1 2 | 2 1 | 12 | | -0.336939 |
| 1 2 | 3 1 | 13 | | -0.256663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.056491 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102082 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.096577 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.056774 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087619 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.080445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4875 %
Double Excitation Contribution : 8.5125 %
||T1||/||T2|| : 3.2783
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 | | 0.871523 |
| 2 1 | 2 2 | 7 | | 0.338323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059652 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096517 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094598 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094072 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092690 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.072273 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.066269 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7376 %
Double Excitation Contribution : 7.2624 %
||T1||/||T2|| : 3.5735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.285106 |
| 1 2 | 2 1 | 12 | | 0.863780 |
| 1 2 | 3 1 | 13 | | -0.260485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.062796 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.054999 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.090168 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099122 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057604 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076928 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.080399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192601
Printed all double excitations greater than 0.053898
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= 0.305702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298664 8.127068
2 0.305917 8.324430
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= 0.305917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298664 8.127070
2 0.305917 8.324430
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.578969010489232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3102 %
Double Excitation Contribution : 7.6898 %
||T1||/||T2|| : 3.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.838024 |
| 1 2 | 2 1 | 12 | | -0.337451 |
| 1 2 | 3 1 | 13 | | -0.256881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100562 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.095605 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055748 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085874 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.079357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7531 %
Double Excitation Contribution : 8.2469 %
||T1||/||T2|| : 3.3355
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 | | 0.872677 |
| 2 1 | 2 2 | 7 | | 0.338947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.058034 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094336 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093197 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091816 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091255 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.069964 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.064966 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.191576
Printed all double excitations greater than 0.057435
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298666 8.127124
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.586219877775164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3265 %
Double Excitation Contribution : 7.6735 %
||T1||/||T2|| : 3.4687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.838072 |
| 1 2 | 2 1 | 12 | | -0.337557 |
| 1 2 | 3 1 | 13 | | -0.256879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100430 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.095517 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055762 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085734 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.079266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192173
Printed all double excitations greater than 0.055402
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.385785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956769970 8.0457803664
2 0.3038704651 8.2687359766
3 0.3878644338 10.5543281286
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.589209199407691
@@ 2 2 -106.581015731243355
@@ 2 3 -106.497021762605499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3376 %
Double Excitation Contribution (+/-): 0.7249 % / 1.9375 %
||T1||/||T2|| : 6.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.844660 |
| 1 2 | 2 1 | 12 | | -0.366234 |
| 1 2 | 3 1 | 13 | | -0.258935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047789 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.047287 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038274 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044460 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034844 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9101 %
Double Excitation Contribution (+/-): 0.9610 % / 2.1289 %
||T1||/||T2|| : 5.6003
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 | | 0.884149 |
| 2 1 | 2 2 | 7 | | 0.364453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046955 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039599 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047038 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043182 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047578 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040832 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046929 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.035850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4579 %
Double Excitation Contribution (+/-): 0.7116 % / 1.8305 %
||T1||/||T2|| : 6.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.320461 |
| 1 2 | 2 1 | 12 | | 0.866549 |
| 1 2 | 3 1 | 13 | | -0.272584 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044896 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046566 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.034077 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038406 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.033509 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031888
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= 0.387864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295693 8.046208
2 0.303861 8.268488
3 0.387861 10.554229
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.497025399859055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3374 %
Double Excitation Contribution (+/-): 0.7250 % / 1.9376 %
||T1||/||T2|| : 6.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.844612 |
| 1 2 | 2 1 | 12 | | -0.366188 |
| 1 2 | 3 1 | 13 | | -0.258926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047787 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.047285 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038273 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044459 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034843 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9074 %
Double Excitation Contribution (+/-): 0.9619 % / 2.1307 %
||T1||/||T2|| : 5.5978
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 | | 0.884103 |
| 2 1 | 2 2 | 7 | | 0.364443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046983 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039615 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047055 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043206 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047605 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040848 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046943 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.035883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4560 %
Double Excitation Contribution (+/-): 0.7123 % / 1.8317 %
||T1||/||T2|| : 6.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.320433 |
| 1 2 | 2 1 | 12 | | 0.866549 |
| 1 2 | 3 1 | 13 | | -0.272569 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044913 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046573 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.034094 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038424 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.033520 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031900
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= 0.303861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295717 8.046860
2 0.304026 8.272980
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= 0.304026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295718 8.046894
2 0.304028 8.273020
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.580858281911048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4180 %
Double Excitation Contribution (+/-): 0.6979 % / 1.8841 %
||T1||/||T2|| : 6.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.845501 |
| 1 2 | 2 1 | 12 | | -0.367005 |
| 1 2 | 3 1 | 13 | | -0.259147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047065 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.046825 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.037406 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043651 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034307 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0131 %
Double Excitation Contribution (+/-): 0.9256 % / 2.0613 %
||T1||/||T2|| : 5.6991
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 | | 0.885049 |
| 2 1 | 2 2 | 7 | | 0.365315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045881 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.038906 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046348 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042048 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046493 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040126 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046232 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.034704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034565
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295720 8.046951
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.589166177778267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4249 %
Double Excitation Contribution (+/-): 0.6958 % / 1.8793 %
||T1||/||T2|| : 6.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.845545 |
| 1 2 | 2 1 | 12 | | -0.367017 |
| 1 2 | 3 1 | 13 | | -0.259116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046985 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.046774 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.037331 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043569 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034259 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.032094
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.389433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2985711968 8.1245355498
2 0.3057083605 8.3187476547
3 0.3911539785 10.6438411936
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.586314999582214
@@ 3 2 -106.579177835837214
@@ 3 3 -106.493732217893978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1044 %
Double Excitation Contribution : 7.8956 %
||T1||/||T2|| : 3.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.837146 |
| 1 3 | 2 1 | 14 | | -0.336962 |
| 1 3 | 3 1 | 15 | | -0.256666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087584 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.080425 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.056464 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102047 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.096559 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.056743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4930 %
Double Excitation Contribution : 8.5070 %
||T1||/||T2|| : 3.2795
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 | | 0.871564 |
| 3 1 | 2 2 | 7 | | 0.338323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094030 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092662 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059617 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096477 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094571 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.072231 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.066241 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191304
Printed all double excitations greater than 0.058333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7417 %
Double Excitation Contribution : 7.2583 %
||T1||/||T2|| : 3.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.285122 |
| 1 3 | 2 1 | 14 | | 0.863791 |
| 1 3 | 3 1 | 15 | | -0.260494 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076897 |
| 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.062764 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.080378 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.054978 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.090137 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099099 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192605
Printed all double excitations greater than 0.053882
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= 0.391154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298569 8.124480
2 0.305702 8.318562
3 0.391153 10.643816
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.493733131894743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0997 %
Double Excitation Contribution : 7.9003 %
||T1||/||T2|| : 3.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.837130 |
| 1 3 | 2 1 | 14 | | -0.336939 |
| 1 3 | 3 1 | 15 | | -0.256663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087619 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.080445 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.056491 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102082 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.096577 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.056774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4875 %
Double Excitation Contribution : 8.5125 %
||T1||/||T2|| : 3.2783
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 | | 0.871523 |
| 3 1 | 2 2 | 7 | | 0.338323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094072 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092690 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059652 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096517 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094598 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.072273 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.066269 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7376 %
Double Excitation Contribution : 7.2624 %
||T1||/||T2|| : 3.5735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.285106 |
| 1 3 | 2 1 | 14 | | 0.863780 |
| 1 3 | 3 1 | 15 | | -0.260485 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076928 |
| 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.062796 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.080399 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.054999 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.090168 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099122 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192601
Printed all double excitations greater than 0.053898
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= 0.305702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298664 8.127068
2 0.305917 8.324430
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= 0.305917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298664 8.127070
2 0.305917 8.324430
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.578969010489232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3102 %
Double Excitation Contribution : 7.6898 %
||T1||/||T2|| : 3.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.838024 |
| 1 3 | 2 1 | 14 | | -0.337451 |
| 1 3 | 3 1 | 15 | | -0.256881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085874 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.079357 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100562 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.095605 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7531 %
Double Excitation Contribution : 8.2469 %
||T1||/||T2|| : 3.3355
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 | | 0.872677 |
| 3 1 | 2 2 | 7 | | 0.338947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091816 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091255 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.058034 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094336 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093197 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.069964 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.064966 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.191576
Printed all double excitations greater than 0.057435
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298666 8.127124
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.586219877775164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3265 %
Double Excitation Contribution : 7.6735 %
||T1||/||T2|| : 3.4687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.838072 |
| 1 3 | 2 1 | 14 | | -0.337557 |
| 1 3 | 3 1 | 15 | | -0.256879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085734 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.079266 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100430 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.095517 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192173
Printed all double excitations greater than 0.055402
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.385785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956769970 8.0457803664
2 0.3038704651 8.2687359766
3 0.3878644338 10.5543281286
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.589209199407691
@@ 3 2 -106.581015731243355
@@ 3 3 -106.497021762605499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3376 %
Double Excitation Contribution (+/-): 0.7249 % / 1.9375 %
||T1||/||T2|| : 6.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.844660 |
| 1 3 | 2 1 | 14 | | -0.366234 |
| 1 3 | 3 1 | 15 | | -0.258935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044460 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040649 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047789 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.047287 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034844 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9101 %
Double Excitation Contribution (+/-): 0.9610 % / 2.1289 %
||T1||/||T2|| : 5.6003
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 | | 0.884149 |
| 3 1 | 2 2 | 7 | | 0.364453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047578 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046929 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046955 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039599 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047038 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.035850 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043182 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4579 %
Double Excitation Contribution (+/-): 0.7116 % / 1.8305 %
||T1||/||T2|| : 6.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.320461 |
| 1 3 | 2 1 | 14 | | 0.866549 |
| 1 3 | 3 1 | 15 | | -0.272584 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038406 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040648 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044896 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046566 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.034077 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031888
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= 0.387864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295693 8.046208
2 0.303861 8.268488
3 0.387861 10.554229
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.497025399859055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3374 %
Double Excitation Contribution (+/-): 0.7250 % / 1.9376 %
||T1||/||T2|| : 6.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.844612 |
| 1 3 | 2 1 | 14 | | -0.366188 |
| 1 3 | 3 1 | 15 | | -0.258926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044459 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040648 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047787 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.047285 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034843 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9074 %
Double Excitation Contribution (+/-): 0.9619 % / 2.1307 %
||T1||/||T2|| : 5.5978
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 | | 0.884103 |
| 3 1 | 2 2 | 7 | | 0.364443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047605 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046943 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046983 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039615 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047055 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.035883 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043206 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4560 %
Double Excitation Contribution (+/-): 0.7123 % / 1.8317 %
||T1||/||T2|| : 6.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.320433 |
| 1 3 | 2 1 | 14 | | 0.866549 |
| 1 3 | 3 1 | 15 | | -0.272569 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038424 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040658 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044913 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046573 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.034094 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.033520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031900
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= 0.303861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295717 8.046860
2 0.304026 8.272980
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= 0.304026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295718 8.046894
2 0.304028 8.273020
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.580858281911048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4180 %
Double Excitation Contribution (+/-): 0.6979 % / 1.8841 %
||T1||/||T2|| : 6.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.845501 |
| 1 3 | 2 1 | 14 | | -0.367005 |
| 1 3 | 3 1 | 15 | | -0.259147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043651 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040149 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047065 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.046825 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034307 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.037406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0131 %
Double Excitation Contribution (+/-): 0.9256 % / 2.0613 %
||T1||/||T2|| : 5.6991
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 | | 0.885049 |
| 3 1 | 2 2 | 7 | | 0.365315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046493 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046232 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045881 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038906 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046348 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.034704 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042048 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034565
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295720 8.046951
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.589166177778267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4249 %
Double Excitation Contribution (+/-): 0.6958 % / 1.8793 %
||T1||/||T2|| : 6.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.845545 |
| 1 3 | 2 1 | 14 | | -0.367017 |
| 1 3 | 3 1 | 15 | | -0.259116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043569 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040096 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046985 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.046774 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034259 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.037331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.032094
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.480783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3740246001 10.1777270972
2 0.3757257788 10.2240185254
3 0.4816188440 13.1055154068
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.510861596273614
@@ 4 2 -106.509160417538723
@@ 4 3 -106.403267352370548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3722 %
Double Excitation Contribution : 7.6278 %
||T1||/||T2|| : 3.4799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.629437 |
| 2 3 | 2 1 | 11 | | 0.239554 |
| 3 2 | 1 1 | 5 | | 0.629437 |
| 3 2 | 2 1 | 6 | | 0.239554 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071542 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071710 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064114 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061776 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.064114 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061776 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071542 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192221
Printed all double excitations greater than 0.055237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5883 %
Double Excitation Contribution : 7.4117 %
||T1||/||T2|| : 3.5344
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 | 10 | | -0.630850 |
| 2 3 | 2 1 | 11 | | -0.238164 |
| 3 2 | 1 1 | 5 | | 0.630850 |
| 3 2 | 2 1 | 6 | | 0.238164 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070627 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071296 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064201 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061870 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064201 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.061870 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070627 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7273 %
Double Excitation Contribution : 7.2727 %
||T1||/||T2|| : 3.5707
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 | 10 | | -0.244450 |
| 2 3 | 2 1 | 11 | | 0.630273 |
| 3 2 | 1 1 | 5 | | -0.244443 |
| 3 2 | 2 1 | 6 | | 0.630254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.067448 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.068046 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.057314 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072959 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.068048 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.057316 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072961 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.067450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.053936
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= 0.481619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374025 10.177740
2 0.375726 10.224019
3 0.481619 13.105526
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.403266951959139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3724 %
Double Excitation Contribution : 7.6276 %
||T1||/||T2|| : 3.4800
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 | 10 | | 0.629439 |
| 2 3 | 2 1 | 11 | | 0.239553 |
| 3 2 | 1 1 | 5 | | 0.629439 |
| 3 2 | 2 1 | 6 | | 0.239553 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071539 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071706 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064110 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061775 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.064110 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061775 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071539 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192221
Printed all double excitations greater than 0.055236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5883 %
Double Excitation Contribution : 7.4117 %
||T1||/||T2|| : 3.5344
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 | 10 | | -0.630852 |
| 2 3 | 2 1 | 11 | | -0.238165 |
| 3 2 | 1 1 | 5 | | 0.630849 |
| 3 2 | 2 1 | 6 | | 0.238164 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070626 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071296 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064201 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061870 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064201 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.061870 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070627 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7252 %
Double Excitation Contribution : 7.2748 %
||T1||/||T2|| : 3.5702
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 | 10 | | -0.244437 |
| 2 3 | 2 1 | 11 | | 0.630272 |
| 3 2 | 1 1 | 5 | | -0.244430 |
| 3 2 | 2 1 | 6 | | 0.630253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.067450 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.068060 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.057320 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072971 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.068062 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.057322 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072973 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.067452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192588
Printed all double excitations greater than 0.053944
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= 0.375726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374124 10.180419
2 0.375809 10.226287
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.509077065541547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6159 %
Double Excitation Contribution : 7.3841 %
||T1||/||T2|| : 3.5416
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 | 10 | | 0.630328 |
| 2 3 | 2 1 | 11 | | 0.239722 |
| 3 2 | 1 1 | 5 | | 0.630328 |
| 3 2 | 2 1 | 6 | | 0.239722 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070170 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070822 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062590 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060812 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062590 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060812 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070170 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.054347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8367 %
Double Excitation Contribution : 7.1633 %
||T1||/||T2|| : 3.6000
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 | 10 | | -0.631714 |
| 2 3 | 2 1 | 11 | | -0.238411 |
| 3 2 | 1 1 | 5 | | 0.631714 |
| 3 2 | 2 1 | 6 | | 0.238411 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069220 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070397 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062651 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060886 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062651 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.060886 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069220 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.070397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053529
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374123 10.180414
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.510762848156830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6194 %
Double Excitation Contribution : 7.3806 %
||T1||/||T2|| : 3.5424
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 | 10 | | 0.630331 |
| 2 3 | 2 1 | 11 | | 0.239746 |
| 3 2 | 1 1 | 5 | | 0.630331 |
| 3 2 | 2 1 | 6 | | 0.239746 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070144 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070807 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062566 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060795 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062566 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060795 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070144 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054335
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.475740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3706788611 10.0866849071
2 0.3751556515 10.2085045719
3 0.4772149800 12.9856801716
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.514207335301762
@@ 4 2 -106.509730544857575
@@ 4 3 -106.407671216367916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5208 %
Double Excitation Contribution (+/-): 0.6408 % / 1.8383 %
||T1||/||T2|| : 6.2718
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 | 10 | | 0.634969 |
| 2 3 | 2 1 | 11 | | 0.267298 |
| 3 2 | 1 1 | 5 | | 0.634969 |
| 3 2 | 2 1 | 6 | | 0.267298 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035360 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035770 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035360 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3881 %
Double Excitation Contribution (+/-): 0.6792 % / 1.9327 %
||T1||/||T2|| : 6.1062
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 | 10 | | 0.645331 |
| 2 3 | 2 1 | 11 | | 0.247722 |
| 3 2 | 1 1 | 5 | | -0.645331 |
| 3 2 | 2 1 | 6 | | -0.247722 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036633 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036766 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036633 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5643 %
Double Excitation Contribution (+/-): 0.6596 % / 1.7761 %
||T1||/||T2|| : 6.3290
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 | 10 | | -0.274679 |
| 2 3 | 2 1 | 11 | | 0.633019 |
| 3 2 | 1 1 | 5 | | -0.274679 |
| 3 2 | 2 1 | 6 | | 0.633019 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033163 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032799 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032799 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
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= 0.477215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370690 10.086983
2 0.375167 10.208805
3 0.477225 12.985953
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.407661192395665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5209 %
Double Excitation Contribution (+/-): 0.6408 % / 1.8383 %
||T1||/||T2|| : 6.2719
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 | 10 | | 0.634963 |
| 2 3 | 2 1 | 11 | | 0.267312 |
| 3 2 | 1 1 | 5 | | 0.634963 |
| 3 2 | 2 1 | 6 | | 0.267312 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035360 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035769 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035360 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3881 %
Double Excitation Contribution (+/-): 0.6792 % / 1.9327 %
||T1||/||T2|| : 6.1062
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 | 10 | | 0.645331 |
| 2 3 | 2 1 | 11 | | 0.247722 |
| 3 2 | 1 1 | 5 | | -0.645331 |
| 3 2 | 2 1 | 6 | | -0.247722 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036633 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036766 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036633 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5643 %
Double Excitation Contribution (+/-): 0.6596 % / 1.7761 %
||T1||/||T2|| : 6.3289
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 | 10 | | -0.274697 |
| 2 3 | 2 1 | 11 | | 0.633012 |
| 3 2 | 1 1 | 5 | | -0.274697 |
| 3 2 | 2 1 | 6 | | 0.633012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033163 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032798 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032798 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
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= 0.375167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370722 10.087862
2 0.375225 10.210390
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.509661258786338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6132 %
Double Excitation Contribution (+/-): 0.6106 % / 1.7762 %
||T1||/||T2|| : 6.3951
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 | 10 | | 0.635232 |
| 2 3 | 2 1 | 11 | | 0.267474 |
| 3 2 | 1 1 | 5 | | 0.635232 |
| 3 2 | 2 1 | 6 | | 0.267474 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034658 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035313 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034658 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.6472 % / 1.8688 %
||T1||/||T2|| : 6.2246
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 | 10 | | 0.645715 |
| 2 3 | 2 1 | 11 | | 0.247677 |
| 3 2 | 1 1 | 5 | | -0.645715 |
| 3 2 | 2 1 | 6 | | -0.247677 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035924 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036304 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035924 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370720 10.087817
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.514165733146839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6167 %
Double Excitation Contribution (+/-): 0.6095 % / 1.7738 %
||T1||/||T2|| : 6.3998
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 | 10 | | 0.635245 |
| 2 3 | 2 1 | 11 | | 0.267480 |
| 3 2 | 1 1 | 5 | | 0.635245 |
| 3 2 | 2 1 | 6 | | 0.267480 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034622 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035291 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034622 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030876
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.6795241783
Total MP2 energy: -106.8808897297
Total CC2 energy: -106.8844572951
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1920560 | 5.22611 | 42151.416 | 92.26 |
| ^1A1 | 2 | 0.2827530 | 7.69410 | 62057.113 | 92.65 |
| ^1A1 | 3 | 0.3460316 | 9.41600 | 75945.157 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1917651 | 5.21819 | 42087.579 | 97.11 |
| ^3A1 | 2 | 0.2799238 | 7.61711 | 61436.162 | 97.14 |
| ^3A1 | 3 | 0.3390313 | 9.22551 | 74408.775 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2687387 | 7.31275 | 58981.324 | 92.28 |
| ^1B1 | 2 | 0.2727198 | 7.42108 | 59855.074 | 92.89 |
| ^1B1 | 3 | 0.3628233 | 9.87292 | 79630.508 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2673496 | 7.27495 | 58676.460 | 97.08 |
| ^3B1 | 2 | 0.2715821 | 7.39012 | 59605.371 | 97.56 |
| ^3B1 | 3 | 0.3598834 | 9.79293 | 78985.276 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2687387 | 7.31275 | 58981.324 | 92.28 |
| ^1B2 | 2 | 0.2727198 | 7.42108 | 59855.074 | 92.89 |
| ^1B2 | 3 | 0.3628233 | 9.87292 | 79630.508 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2673496 | 7.27495 | 58676.460 | 97.08 |
| ^3B2 | 2 | 0.2715821 | 7.39012 | 59605.371 | 97.56 |
| ^3B2 | 3 | 0.3598834 | 9.79293 | 78985.276 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3471020 | 9.44513 | 76180.080 | 93.02 |
| ^1A2 | 2 | 0.3485582 | 9.48475 | 76499.674 | 93.25 |
| ^1A2 | 3 | 0.4591064 | 12.49292 | 100762.218 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3447878 | 9.38215 | 75672.175 | 97.59 |
| ^3A2 | 2 | 0.3480883 | 9.47197 | 76396.561 | 97.46 |
| ^3A2 | 3 | 0.4546268 | 12.37102 | 99779.041 | 97.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6924013113
2 ^1A1 -106.6017042813
3 ^1A1 -106.5384256972
1 ^3A1 -106.6926921716
2 ^3A1 -106.6045335409
3 ^3A1 -106.5454259684
1 ^1B1 -106.6157186078
2 ^1B1 -106.6117375087
3 ^1B1 -106.5216339995
1 ^3B1 -106.6171076698
2 ^3B1 -106.6128752382
3 ^3B1 -106.5245738935
1 ^1B2 -106.6157186078
2 ^1B2 -106.6117375087
3 ^1B2 -106.5216339995
1 ^3B2 -106.6171076698
2 ^3B2 -106.6128752382
3 ^3B2 -106.5245738935
1 ^1A2 -106.5373553091
2 ^1A2 -106.5358991323
3 ^1A2 -106.4253508458
1 ^3A2 -106.5396694929
2 ^3A2 -106.5363689490
3 ^3A2 -106.4298305306
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8844572951
Total CCSD energy: -106.8815251800
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2306289 | 6.27573 | 50617.199 | 95.38 |
| ^1A1 | 2 | 0.3226972 | 8.78104 | 70823.851 | 95.57 |
| ^1A1 | 3 | 0.3731398 | 10.15365 | 81894.721 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2268537 | 6.17300 | 49788.623 | 98.37 |
| ^3A1 | 2 | 0.3162685 | 8.60610 | 69412.917 | 98.43 |
| ^3A1 | 3 | 0.3611968 | 9.82867 | 79273.537 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2983177 | 8.11764 | 65473.163 | 95.37 |
| ^1B1 | 2 | 0.3070777 | 8.35601 | 67395.774 | 95.42 |
| ^1B1 | 3 | 0.3894333 | 10.59702 | 85470.733 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2942479 | 8.00689 | 64579.948 | 98.55 |
| ^3B1 | 2 | 0.3044692 | 8.28503 | 66823.269 | 98.44 |
| ^3B1 | 3 | 0.3857853 | 10.49775 | 84670.077 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2983177 | 8.11764 | 65473.163 | 95.37 |
| ^1B2 | 2 | 0.3070777 | 8.35601 | 67395.774 | 95.42 |
| ^1B2 | 3 | 0.3894333 | 10.59702 | 85470.733 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2942479 | 8.00689 | 64579.948 | 98.55 |
| ^3B2 | 2 | 0.3044692 | 8.28503 | 66823.269 | 98.44 |
| ^3B2 | 3 | 0.3857853 | 10.49775 | 84670.077 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3731393 | 10.15364 | 81894.603 | 95.43 |
| ^1A2 | 2 | 0.3746889 | 10.19580 | 82234.704 | 95.67 |
| ^1A2 | 3 | 0.4807830 | 13.08277 | 105519.677 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3689664 | 10.04009 | 80978.773 | 98.64 |
| ^3A2 | 2 | 0.3740040 | 10.17717 | 82084.395 | 98.56 |
| ^3A2 | 3 | 0.4757400 | 12.94554 | 104412.853 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6508962477
2 ^1A1 -106.5588279698
3 ^1A1 -106.5083853717
1 ^3A1 -106.6546715206
2 ^3A1 -106.5652566545
3 ^3A1 -106.5203283656
1 ^1B1 -106.5832074943
2 ^1B1 -106.5744474360
3 ^1B1 -106.4920918645
1 ^3B1 -106.5872772845
2 ^3B1 -106.5770559615
3 ^3B1 -106.4957399193
1 ^1B2 -106.5832074943
2 ^1B2 -106.5744474360
3 ^1B2 -106.4920918645
1 ^3B2 -106.5872772845
2 ^3B2 -106.5770559615
3 ^3B2 -106.4957399193
1 ^1A2 -106.5083859097
2 ^1A2 -106.5068362972
3 ^1A2 -106.4007421530
1 ^3A2 -106.5125587366
2 ^3A2 -106.5075211535
3 ^3A2 -106.4057852113
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8815251800
Total CC3 energy: -106.8848861964
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2281427 | 6.20808 | 50071.533 | 91.48 |
| ^1A1 | 2 | 0.3215343 | 8.74939 | 70568.618 | 91.98 |
| ^1A1 | 3 | 0.3741264 | 10.18050 | 82111.245 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2258655 | 6.14611 | 49571.756 | 96.80 |
| ^3A1 | 2 | 0.3167532 | 8.61929 | 69519.298 | 96.95 |
| ^3A1 | 3 | 0.3637983 | 9.89945 | 79844.494 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2986663 | 8.12712 | 65549.680 | 92.33 |
| ^1B1 | 2 | 0.3059172 | 8.32443 | 67141.061 | 91.75 |
| ^1B1 | 3 | 0.3911531 | 10.64382 | 85848.174 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2957200 | 8.04695 | 64903.041 | 97.42 |
| ^3B1 | 2 | 0.3040279 | 8.27302 | 66726.414 | 97.01 |
| ^3B1 | 3 | 0.3878608 | 10.55423 | 85125.605 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2986663 | 8.12712 | 65549.680 | 92.33 |
| ^1B2 | 2 | 0.3059172 | 8.32443 | 67141.061 | 91.75 |
| ^1B2 | 3 | 0.3911531 | 10.64382 | 85848.174 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2957200 | 8.04695 | 64903.041 | 97.42 |
| ^3B2 | 2 | 0.3040279 | 8.27302 | 66726.414 | 97.01 |
| ^3B2 | 3 | 0.3878608 | 10.55423 | 85125.605 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3741233 | 10.18041 | 82110.583 | 92.62 |
| ^1A2 | 2 | 0.3758091 | 10.22629 | 82480.570 | 92.84 |
| ^1A2 | 3 | 0.4816192 | 13.10553 | 105703.205 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3707205 | 10.08782 | 81363.736 | 97.62 |
| ^3A2 | 2 | 0.3752249 | 10.21039 | 82352.354 | 97.48 |
| ^3A2 | 3 | 0.4772250 | 12.98595 | 104738.781 | 97.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6567435017
2 ^1A1 -106.5633519101
3 ^1A1 -106.5107598324
1 ^3A1 -106.6590206557
2 ^3A1 -106.5681329673
3 ^3A1 -106.5210879120
1 ^1B1 -106.5862198778
2 ^1B1 -106.5789690105
3 ^1B1 -106.4937331319
1 ^3B1 -106.5891661778
2 ^3B1 -106.5808582819
3 ^3B1 -106.4970253999
1 ^1B2 -106.5862198778
2 ^1B2 -106.5789690105
3 ^1B2 -106.4937331319
1 ^3B2 -106.5891661778
2 ^3B2 -106.5808582819
3 ^3B2 -106.4970253999
1 ^1A2 -106.5107628482
2 ^1A2 -106.5090770655
3 ^1A2 -106.4032669520
1 ^3A2 -106.5141657331
2 ^3A2 -106.5096612588
3 ^3A2 -106.4076611924
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 594.957 100.905
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 55 seconds
Total wall time used in DALTON: 1 minute 41 seconds
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare062.cluster
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