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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-27.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 16:45:50 2019
Host name : nazare087.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 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.72818161 Isotope 1
3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.459787 0.000000 1.000000 0.000000
IC 10.459787 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48316.38 MHz ( 1.611661 cm-1)
@ Nuclear repulsion energy : 10.000000000000 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 0.63817932 1.62208993 5.41070960
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383165 -2.517093 -1.590591 -0.711059 -0.181120
-0.106172
Huckel EWMO eigenvalues for symmetry : 2
-0.737351 -0.122649
Huckel EWMO eigenvalues for symmetry : 3
-0.737351 -0.122649
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:45:50 2019
Host name : nazare087.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 -106.846987418 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975471
@ MULPOP Li 0.71; F -0.71;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.915247475 7.39D-01 -6.83D-02 4 1 1 0
Virial theorem: -V/T = 2.010526
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.934599690 5.97D-02 -1.94D-02 4 1 1 0
Virial theorem: -V/T = 1.998817
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.935218290 1.50D-02 -6.19D-04 4 1 1 0
Virial theorem: -V/T = 1.998562
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.935272458 2.86D-03 -5.42D-05 4 1 1 0
Virial theorem: -V/T = 1.998554
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.935274607 5.26D-04 -2.15D-06 4 1 1 0
Virial theorem: -V/T = 1.998565
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.935274665 1.25D-04 -5.79D-08 4 1 1 0
Virial theorem: -V/T = 1.998569
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.935274666 1.64D-05 -1.96D-09 4 1 1 0
Virial theorem: -V/T = 1.998568
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.935274667 2.03D-06 -3.30D-11 4 1 1 0
Virial theorem: -V/T = 1.998568
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.935274667 2.01D-07 -2.98D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.935274666504 2.01D-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 -26.12257573 -2.43217275 -1.39206088 -0.50736933 0.00114725
0.08576236 0.15560212 0.30359205 0.36973991 0.52902693
0.77632884 1.71471982 2.44560554 4.13411411 4.14505178
8.39468191
2 B1 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544
4.13531564
3 B2 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544
4.13531564
4 A2 0.36973991 4.14505178
E(LUMO) : 0.00114725 au (symmetry 1)
- E(HOMO) : -0.48290540 au (symmetry 2)
------------------------------------------
gap : 0.48405266 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.935274666504
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -116.935274666504
@ Final gradient norm: 0.000000200688
Date and time (Linux) : Wed Oct 9 16:45:50 2019
Host name : nazare087.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 0.0005 0.9998 -0.1054 -0.1431 -0.1513 0.1349 0.4101
2 Li :s 0.0012 0.0151 0.0175 0.0290 -0.0810 0.1328 1.2630
3 Li :s -0.0002 -0.0034 0.0004 -0.0560 0.8946 -0.4736 -1.5594
4 Li :pz 0.0008 -0.0057 0.0399 0.0573 -0.1724 0.4541 -0.6869
5 Li :pz -0.0002 0.0026 -0.0056 -0.0534 -0.4351 -1.0832 0.3088
6 Li :dxx -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550
7 Li :dyy -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550
8 Li :dzz 0.0001 -0.0040 0.0087 -0.0087 0.0239 0.0519 0.1802
9 F :s 1.0006 -0.0009 -0.0104 -0.0073 0.0020 0.0117 -0.0037
10 F :s 0.0037 0.0382 0.9401 -0.0921 -0.0224 0.1171 0.0244
11 F :s -0.0023 -0.0038 0.0353 0.0344 -0.0300 -0.0969 0.0284
12 F :pz -0.0005 -0.0240 -0.0438 -0.9292 0.0170 0.0309 0.0433
13 F :pz 0.0006 0.0076 -0.0149 -0.0787 0.0127 0.0829 -0.0454
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2939 0.0000 -0.3719 -1.1925 0.5050 0.6617 -0.1316
2 Li :s -0.7817 0.0000 -0.9090 -4.5811 0.9665 1.5816 -0.3594
3 Li :s 0.7664 -0.0000 0.4705 -0.1990 -0.1948 -0.2627 -0.0386
4 Li :pz -0.7807 -0.0000 -1.3629 -0.3597 0.0677 1.1084 -0.0413
5 Li :pz 0.4758 0.0000 0.4229 0.1754 -0.1361 -0.3012 0.0290
6 Li :dxx -0.2648 -0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966
7 Li :dyy -0.2648 0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966
8 Li :dzz 0.2887 -0.0000 -0.7330 1.1310 -0.3152 0.1611 0.1109
9 F :s 0.0024 -0.0000 -0.0747 -0.0181 -0.0106 0.7559 -0.0149
10 F :s 0.1371 -0.0000 0.1219 0.0405 -0.0509 3.0622 -0.0743
11 F :s 0.0409 0.0000 1.3790 0.3318 0.1004 -4.8829 0.0788
12 F :pz -0.1891 -0.0000 0.0473 -0.0779 -1.3902 -0.0792 0.0494
13 F :pz -0.1175 0.0000 -0.1596 -0.4035 1.8658 0.3263 -0.0968
14 F :dxx -0.0022 -0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862
15 F :dyy -0.0022 0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862
16 F :dzz 0.0024 0.0000 -0.0229 -0.0050 0.0034 0.1541 0.5830
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907
2 Li :px 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427
3 Li :dxz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663
4 F :px -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574
5 F :px -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069
6 F :dxz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907
2 Li :py 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427
3 Li :dyz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663
4 F :py -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574
5 F :py -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069
6 F :dyz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9997 -0.0485
2 F :dxy -0.0073 1.0008
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:45:50 2019
Host name : nazare087.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 -26.1226
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4322
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 : -107.1434535115879072
Iter. 1: Coupled cluster CC2 energy : -107.1432222148495157
Iter. 2: Coupled cluster CC2 energy : -107.1461782250502353
Iter. 3: Coupled cluster CC2 energy : -107.1473287493494269
Iter. 4: Coupled cluster CC2 energy : -107.1473696731702887
Iter. 5: Coupled cluster CC2 energy : -107.1473616355825556
Iter. 6: Coupled cluster CC2 energy : -107.1473719161552225
Iter. 7: Coupled cluster CC2 energy : -107.1473753462767746
Iter. 8: Coupled cluster CC2 energy : -107.1473740478602963
Iter. 9: Coupled cluster CC2 energy : -107.1473739103130356
Iter. 10: Coupled cluster CC2 energy : -107.1473739472334046
Iter. 11: Coupled cluster CC2 energy : -107.1473738424377160
Iter. 12: Coupled cluster CC2 energy : -107.1473738031307619
Iter. 13: Coupled cluster CC2 energy : -107.1473738243795566
Iter. 14: Coupled cluster CC2 energy : -107.1473738252167180
CC2 energy converged to within 0.10D-07 is -107.147373825217
Final 2-norm of the CC vector function: 3.40690707D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9352746665
Total MP2 energy: -107.1434535116
Total CC2 energy: -107.1473738252
+--------------------------------------------+
! 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. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2095649681 5.7025528647
2 0.2782724573 7.5721787501
3 0.2861120458 7.7855048053
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.937808857086210
@@ 1 2 -106.869101367936310
@@ 1 3 -106.861261779419266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2232 %
Double Excitation Contribution : 7.7768 %
||T1||/||T2|| : 3.4437
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 | | 0.891425 |
| 1 1 | 2 2 | 14 | | -0.294593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.087657 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.076015 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.068055 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.081695 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.092372 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.058677 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.068055 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.081695 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.092372 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.058677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192066
Printed all double excitations greater than 0.055774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1601 %
Double Excitation Contribution : 6.8399 %
||T1||/||T2|| : 3.6905
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 | | 0.645312 |
| 2 2 | 2 1 | 26 | | -0.210656 |
| 3 3 | 1 1 | 30 | | -0.645312 |
| 3 3 | 2 1 | 31 | | 0.210656 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.055607 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.076254 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073648 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062434 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062434 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.055607 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.076254 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7851 %
Double Excitation Contribution : 8.2149 %
||T1||/||T2|| : 3.3426
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 | | 0.659884 |
| 3 3 | 1 1 | 30 | | 0.659884 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057904 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.074349 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.074115 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.099112 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.063210 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063421 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.063210 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063421 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.057904 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074349 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086063446 5.6764673902
2 0.2718808703 7.3982548198
3 0.2764802060 7.5234091114
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.938767480664552
@@ 1 2 -106.875492954962212
@@ 1 3 -106.870893619236710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8340 %
Double Excitation Contribution (+/-): 1.1834 % / 1.9826 %
||T1||/||T2|| : 5.5305
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 | | 0.908341 |
| 1 1 | 2 2 | 14 | | -0.309188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042243 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.038878 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036725 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.041420 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043077 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046991 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036725 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.041420 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043077 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6995 %
Double Excitation Contribution (+/-): 0.9962 % / 1.3043 %
||T1||/||T2|| : 6.5168
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 | | 0.643512 |
| 2 2 | 2 1 | 26 | | -0.246721 |
| 3 3 | 1 1 | 30 | | 0.643512 |
| 3 3 | 2 1 | 31 | | -0.246721 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034895 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.042725 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5341 %
Double Excitation Contribution (+/-): 0.6941 % / 1.7718 %
||T1||/||T2|| : 6.2891
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 | | 0.654097 |
| 2 2 | 2 1 | 26 | | -0.227952 |
| 3 3 | 1 1 | 30 | | -0.654097 |
| 3 3 | 2 1 | 31 | | 0.227952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036145 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.047940 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.033048 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.031996 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.033048 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.031996 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031406
*******************************************************************************
--------------------------
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 0.2092127927 5.6929696846
2 0.2799676332 7.6183068329
3 0.3000079396 8.1636313106
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.938161032487912
@@ 2 2 -106.867406192033854
@@ 2 3 -106.847365885612263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2315 %
Double Excitation Contribution : 7.7685 %
||T1||/||T2|| : 3.4457
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 | | 0.890553 |
| 1 2 | 2 1 | 12 | | -0.297945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.079970 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.095784 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.100922 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061549 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.066670 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.071760 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.080210 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.088019 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.064344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192074
Printed all double excitations greater than 0.055744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4480 %
Double Excitation Contribution : 7.5520 %
||T1||/||T2|| : 3.4988
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 | | 0.909644 |
| 2 1 | 2 2 | 7 | | -0.296220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075420 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.079758 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094732 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059519 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068511 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.076951 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092994 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.084763 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.076679 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9109 %
Double Excitation Contribution : 7.0891 %
||T1||/||T2|| : 3.6202
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 | | 0.261501 |
| 1 2 | 2 1 | 12 | | 0.882847 |
| 1 2 | 3 1 | 13 | | 0.238844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.064039 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.064002 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.073903 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.077831 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099566 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061900 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.061958 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.066598 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083744 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.056049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053251
*******************************************************************************
--------------------------
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 0.2086962829 5.6789147377
2 0.2787560482 7.5853379294
3 0.2964998665 8.0681717848
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.938677542297413
@@ 2 2 -106.868617776981992
@@ 2 3 -106.850873958745495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2343 %
Double Excitation Contribution (+/-): 0.8662 % / 1.8995 %
||T1||/||T2|| : 5.9294
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 | | 0.907622 |
| 1 2 | 2 1 | 12 | | -0.321544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036492 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044086 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051028 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.033895 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.036406 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.035690 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.040795 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041410 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044815 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.033462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0989 %
Double Excitation Contribution (+/-): 1.0154 % / 1.8857 %
||T1||/||T2|| : 5.7853
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 | | 0.925761 |
| 2 1 | 2 2 | 7 | | -0.317902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.039019 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043803 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047710 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.034757 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036142 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.039067 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043256 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047213 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.042692 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.039177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4463 %
Double Excitation Contribution (+/-): 0.7927 % / 1.7609 %
||T1||/||T2|| : 6.1773
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 | | 0.285105 |
| 1 2 | 2 1 | 12 | | 0.888958 |
| 1 2 | 3 1 | 13 | | 0.255150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.032254 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.032110 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.034196 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.038680 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046501 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.033236 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037081 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031961
*******************************************************************************
--------------------------
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 0.2092127927 5.6929696846
2 0.2799676332 7.6183068329
3 0.3000079396 8.1636313106
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.938161032487912
@@ 3 2 -106.867406192033854
@@ 3 3 -106.847365885612263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2315 %
Double Excitation Contribution : 7.7685 %
||T1||/||T2|| : 3.4457
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 | | 0.890553 |
| 1 3 | 2 1 | 14 | | -0.297945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.066670 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.080210 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.088019 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.079970 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.095784 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.100922 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061549 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.071760 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.064344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192074
Printed all double excitations greater than 0.055744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4480 %
Double Excitation Contribution : 7.5520 %
||T1||/||T2|| : 3.4988
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 | | 0.909644 |
| 3 1 | 2 2 | 7 | | -0.296220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068511 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.076951 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092994 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059505 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075420 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.079758 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094732 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059519 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.084763 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.076679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9109 %
Double Excitation Contribution : 7.0891 %
||T1||/||T2|| : 3.6202
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 | | 0.261501 |
| 1 3 | 2 1 | 14 | | 0.882847 |
| 1 3 | 3 1 | 15 | | 0.238844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.064039 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.064002 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.061958 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.066598 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083744 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.056049 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.073903 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.077831 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099566 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053251
*******************************************************************************
--------------------------
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 0.2086962829 5.6789147377
2 0.2787560482 7.5853379294
3 0.2964998665 8.0681717848
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.938677542297413
@@ 3 2 -106.868617776981992
@@ 3 3 -106.850873958745495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2343 %
Double Excitation Contribution (+/-): 0.8662 % / 1.8995 %
||T1||/||T2|| : 5.9294
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 | | 0.907622 |
| 1 3 | 2 1 | 14 | | -0.321544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.033895 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.040795 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044815 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036492 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044086 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051028 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.036406 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.033462 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041410 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.035690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0989 %
Double Excitation Contribution (+/-): 1.0154 % / 1.8857 %
||T1||/||T2|| : 5.7853
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 | | 0.925761 |
| 3 1 | 2 2 | 7 | | -0.317902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.034757 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.039067 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047213 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.039019 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043803 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047710 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.042692 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.039177 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.036142 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4463 %
Double Excitation Contribution (+/-): 0.7927 % / 1.7609 %
||T1||/||T2|| : 6.1773
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 | | 0.285105 |
| 1 3 | 2 1 | 14 | | 0.888958 |
| 1 3 | 3 1 | 15 | | 0.255150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.032254 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.032110 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.033236 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041926 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.034196 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.038680 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046501 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031961
*******************************************************************************
--------------------------
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 0.2782733329 7.5722025770
2 0.2797857600 7.6133578124
3 0.3795318267 10.3275863556
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.869100492314644
@@ 4 2 -106.867588065196472
@@ 4 3 -106.767841998541869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4820 %
Double Excitation Contribution : 7.5180 %
||T1||/||T2|| : 3.5073
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 | | 0.642967 |
| 2 3 | 2 1 | 11 | | -0.209891 |
| 3 2 | 1 1 | 5 | | 0.642951 |
| 3 2 | 2 1 | 6 | | -0.209885 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.058176 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.062444 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071915 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.055335 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063679 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.055336 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063681 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.058177 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062446 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8214 %
Double Excitation Contribution : 7.1786 %
||T1||/||T2|| : 3.5959
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 | | -0.644680 |
| 2 3 | 2 1 | 11 | | 0.208428 |
| 3 2 | 1 1 | 5 | | 0.644739 |
| 3 2 | 2 1 | 6 | | -0.208447 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.060829 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071692 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.055049 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063889 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.055044 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063884 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060823 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6596 %
Double Excitation Contribution : 7.3404 %
||T1||/||T2|| : 3.5529
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 | | 0.207813 |
| 2 3 | 2 1 | 11 | | 0.643990 |
| 3 2 | 1 1 | 5 | | 0.207798 |
| 3 2 | 2 1 | 6 | | 0.643942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.068897 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.061243 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.061353 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.066540 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.061247 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.061357 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.066544 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.068903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054186
*******************************************************************************
--------------------------
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 0.2764804335 7.5234153018
2 0.2792356361 7.5983881796
3 0.3776650133 10.2767877798
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.870893391741362
@@ 4 2 -106.868138189094239
@@ 4 3 -106.769708811906924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5342 %
Double Excitation Contribution (+/-): 0.6941 % / 1.7717 %
||T1||/||T2|| : 6.2892
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 | | 0.654097 |
| 2 3 | 2 1 | 11 | | -0.227945 |
| 3 2 | 1 1 | 5 | | 0.654100 |
| 3 2 | 2 1 | 6 | | -0.227947 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036164 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031982 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031982 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3821 %
Double Excitation Contribution (+/-): 0.7236 % / 1.8943 %
||T1||/||T2|| : 6.0991
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 | | 0.659562 |
| 2 3 | 2 1 | 11 | | -0.215580 |
| 3 2 | 1 1 | 5 | | -0.659504 |
| 3 2 | 2 1 | 6 | | 0.215561 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036888 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.032412 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032415 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4226 %
Double Excitation Contribution (+/-): 0.7704 % / 1.8070 %
||T1||/||T2|| : 6.1481
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 | | 0.226851 |
| 2 3 | 2 1 | 11 | | 0.653255 |
| 3 2 | 1 1 | 5 | | 0.226860 |
| 3 2 | 2 1 | 6 | | 0.653296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034310 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032108
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 : -107.1473738252167180
Iter. 1: Coupled cluster CCSD energy : -107.1401788936596944
Iter. 2: Coupled cluster CCSD energy : -107.1423442420799006
Iter. 3: Coupled cluster CCSD energy : -107.1436240338482833
Iter. 4: Coupled cluster CCSD energy : -107.1435330303897757
Iter. 5: Coupled cluster CCSD energy : -107.1434982755153698
Iter. 6: Coupled cluster CCSD energy : -107.1434758437426922
Iter. 7: Coupled cluster CCSD energy : -107.1434659868285451
Iter. 8: Coupled cluster CCSD energy : -107.1434632754749714
Iter. 9: Coupled cluster CCSD energy : -107.1434636927692452
Iter. 10: Coupled cluster CCSD energy : -107.1434637805920715
Iter. 11: Coupled cluster CCSD energy : -107.1434638434082700
Iter. 12: Coupled cluster CCSD energy : -107.1434638407979776
CCSD energy converged to within 0.10D-07 is -107.143463840798
Final 2-norm of the CC vector function: 1.29290581D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1473738252
Total CCSD energy: -107.1434638408
+--------------------------------------------+
! 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 0.2496881041 6.7943589329
2 0.3051237424 8.3028393863
3 0.3240656876 8.8182759338
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.893775736713522
@@ 1 2 -106.838340098387008
@@ 1 3 -106.819398153224498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4923 %
Double Excitation Contribution : 4.5077 %
||T1||/||T2|| : 4.6027
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 | | 0.886656 |
| 1 1 | 2 2 | 14 | | -0.346358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.057434 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.069713 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.050632 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066871 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050193 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.050632 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066871 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4539 %
Double Excitation Contribution : 4.5461 %
||T1||/||T2|| : 4.5822
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 | | 0.633807 |
| 2 2 | 2 1 | 26 | | -0.257162 |
| 3 3 | 1 1 | 30 | | -0.633807 |
| 3 3 | 2 1 | 31 | | 0.257162 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.057695 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064882 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.044119 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.043253 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.043253 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.057695 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064882 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.044119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2533 %
Double Excitation Contribution : 4.7467 %
||T1||/||T2|| : 4.4796
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 | | 0.656971 |
| 3 3 | 1 1 | 30 | | 0.656971 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.052215 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062135 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.045396 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.054947 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.047429 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.047429 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.052215 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062135 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.045396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043574
--------------------------
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 0.2475046495 6.7349441110
2 0.2947357619 8.0201680573
3 0.3013939233 8.2013458448
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.895959191307711
@@ 1 2 -106.848728078903576
@@ 1 3 -106.842069917523403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3763 %
Double Excitation Contribution (+/-): 0.5006 % / 1.1230 %
||T1||/||T2|| : 7.7839
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 | | 0.889529 |
| 1 1 | 2 2 | 14 | | -0.360317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.026812 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.034876 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027784 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033651 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027784 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6997 %
Double Excitation Contribution (+/-): 0.5042 % / 0.7961 %
||T1||/||T2|| : 8.7123
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 | | 0.617810 |
| 2 2 | 2 1 | 26 | | -0.295964 |
| 3 3 | 1 1 | 30 | | 0.617810 |
| 3 3 | 2 1 | 31 | | -0.295964 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025890 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.022864 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5914 %
Double Excitation Contribution (+/-): 0.3006 % / 1.1080 %
||T1||/||T2|| : 8.3662
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 | | 0.634059 |
| 2 2 | 2 1 | 26 | | -0.277408 |
| 3 3 | 1 1 | 30 | | -0.634059 |
| 3 3 | 2 1 | 31 | | 0.277408 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.027225 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.027127 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025589 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025589 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.027225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023737
*******************************************************************************
--------------------------
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 0.2407978338 6.5524423725
2 0.3153882780 8.5821516083
3 0.3282077657 8.9309876122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.902666006998089
@@ 2 2 -106.828075562785855
@@ 2 3 -106.815256075133576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2001 %
Double Excitation Contribution : 4.7999 %
||T1||/||T2|| : 4.4535
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 | | 0.888660 |
| 1 2 | 2 1 | 12 | | -0.338402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.047727 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.065314 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084729 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062439 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.045622 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.051495 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.066203 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.047968 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.051782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5075 %
Double Excitation Contribution : 4.4925 %
||T1||/||T2|| : 4.6108
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 | | 0.892034 |
| 2 1 | 2 2 | 7 | | -0.374125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.042763 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.051548 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068759 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050471 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.048365 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066289 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.054698 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.068737 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4635 %
Double Excitation Contribution : 4.5365 %
||T1||/||T2|| : 4.5873
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 | | 0.296675 |
| 1 2 | 2 1 | 12 | | 0.867488 |
| 1 2 | 3 1 | 13 | | 0.289391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.051035 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.045638 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.056740 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082403 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062191 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.044035 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061962 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.047879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042598
*******************************************************************************
--------------------------
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 0.2381517976 6.4804400648
2 0.3128365872 8.5127165682
3 0.3236544262 8.8070849413
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.905312043197725
@@ 2 2 -106.830627253634830
@@ 2 3 -106.819809414644737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4501 %
Double Excitation Contribution (+/-): 0.3800 % / 1.1699 %
||T1||/||T2|| : 7.9701
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 | | 0.890194 |
| 1 2 | 2 1 | 12 | | -0.369465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.030591 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041558 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.031087 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.026124 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027509 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033405 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | -0.025996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4806 %
Double Excitation Contribution (+/-): 0.4317 % / 1.0877 %
||T1||/||T2|| : 8.0507
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 | | 0.894113 |
| 2 1 | 2 2 | 7 | | -0.398801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026240 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033633 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025036 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027774 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033387 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.027098 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034651 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.024994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5383 %
Double Excitation Contribution (+/-): 0.3519 % / 1.1098 %
||T1||/||T2|| : 8.2105
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 | | 0.333583 |
| 1 2 | 2 1 | 12 | | 0.857245 |
| 1 2 | 3 1 | 13 | | 0.305314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.025283 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.027669 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038046 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030341 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024180
*******************************************************************************
--------------------------
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 0.2407978338 6.5524423725
2 0.3153882780 8.5821516083
3 0.3282077657 8.9309876122
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.902666006998089
@@ 3 2 -106.828075562785855
@@ 3 3 -106.815256075133576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2001 %
Double Excitation Contribution : 4.7999 %
||T1||/||T2|| : 4.4535
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 | | 0.888660 |
| 1 3 | 2 1 | 14 | | -0.338402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.051495 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.066203 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.047968 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.047727 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.065314 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084729 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062439 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.045622 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.051782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5075 %
Double Excitation Contribution : 4.4925 %
||T1||/||T2|| : 4.6108
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 | | 0.892034 |
| 3 1 | 2 2 | 7 | | -0.374125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.048365 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066289 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049793 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.042763 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.051548 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068759 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050471 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.054698 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.068737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4635 %
Double Excitation Contribution : 4.5365 %
||T1||/||T2|| : 4.5873
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 | | 0.296675 |
| 1 3 | 2 1 | 14 | | 0.867488 |
| 1 3 | 3 1 | 15 | | 0.289391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.051035 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.044035 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061962 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.047879 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.045638 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.056740 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082403 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042598
*******************************************************************************
--------------------------
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 0.2381517976 6.4804400648
2 0.3128365872 8.5127165682
3 0.3236544262 8.8070849413
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.905312043197725
@@ 3 2 -106.830627253634830
@@ 3 3 -106.819809414644737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4501 %
Double Excitation Contribution (+/-): 0.3800 % / 1.1699 %
||T1||/||T2|| : 7.9701
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 | | 0.890194 |
| 1 3 | 2 1 | 14 | | -0.369465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.026124 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033405 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.030591 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041558 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.031087 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | -0.025996 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4806 %
Double Excitation Contribution (+/-): 0.4317 % / 1.0877 %
||T1||/||T2|| : 8.0507
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 | | 0.894113 |
| 3 1 | 2 2 | 7 | | -0.398801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033387 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.024994 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026240 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033633 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025036 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.027098 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034651 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5383 %
Double Excitation Contribution (+/-): 0.3519 % / 1.1098 %
||T1||/||T2|| : 8.2105
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 | | 0.333583 |
| 1 3 | 2 1 | 14 | | 0.857245 |
| 1 3 | 3 1 | 15 | | 0.305314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.025283 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030977 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.027669 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038046 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024180
*******************************************************************************
--------------------------
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 0.3051238577 8.3028425231
2 0.3065277101 8.3410432913
3 0.4072665007 11.0822852262
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.838339983111581
@@ 4 2 -106.836936130668462
@@ 4 3 -106.736197340104653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1350 %
Double Excitation Contribution : 4.8650 %
||T1||/||T2|| : 4.4221
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 | | 0.632750 |
| 2 3 | 2 1 | 11 | | -0.256725 |
| 3 2 | 1 1 | 5 | | 0.632751 |
| 3 2 | 2 1 | 6 | | -0.256725 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.044649 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059667 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048290 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048290 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.044649 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4219 %
Double Excitation Contribution : 4.5781 %
||T1||/||T2|| : 4.5654
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 | | -0.633961 |
| 2 3 | 2 1 | 11 | | 0.256473 |
| 3 2 | 1 1 | 5 | | 0.633961 |
| 3 2 | 2 1 | 6 | | -0.256473 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058865 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.043646 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048083 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.048083 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058865 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.043646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2281 %
Double Excitation Contribution : 4.7719 %
||T1||/||T2|| : 4.4672
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 | | 0.268684 |
| 2 3 | 2 1 | 11 | | 0.629216 |
| 3 2 | 1 1 | 5 | | 0.268679 |
| 3 2 | 2 1 | 6 | | 0.629203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059571 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048634 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.048695 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048635 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.048696 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
*******************************************************************************
--------------------------
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 0.3013887946 8.2012062852
2 0.3058961282 8.3238570729
3 0.4047924009 11.0149615458
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.842075046242826
@@ 4 2 -106.837567712593383
@@ 4 3 -106.738671439913105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5914 %
Double Excitation Contribution (+/-): 0.3006 % / 1.1081 %
||T1||/||T2|| : 8.3660
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 | | 0.634058 |
| 2 3 | 2 1 | 11 | | -0.277404 |
| 3 2 | 1 1 | 5 | | 0.634058 |
| 3 2 | 2 1 | 6 | | -0.277404 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029350 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5032 %
Double Excitation Contribution (+/-): 0.3142 % / 1.1827 %
||T1||/||T2|| : 8.1123
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 | | 0.642932 |
| 2 3 | 2 1 | 11 | | -0.262653 |
| 3 2 | 1 1 | 5 | | -0.642934 |
| 3 2 | 2 1 | 6 | | 0.262654 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.030210 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.030210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5000 %
Double Excitation Contribution (+/-): 0.3474 % / 1.1526 %
||T1||/||T2|| : 8.1036
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 | | 0.292922 |
| 2 3 | 2 1 | 11 | | 0.628522 |
| 3 2 | 1 1 | 5 | | 0.292923 |
| 3 2 | 2 1 | 6 | | 0.628523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028945 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024495
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 : -107.1434638407979776
Iter. 1: Coupled cluster CC3 energy : -107.1473031574424084
Iter. 2: Coupled cluster CC3 energy : -107.1468139985100265
Iter. 3: Coupled cluster CC3 energy : -107.1469229523034699
Iter. 4: Coupled cluster CC3 energy : -107.1469619068990369
Iter. 5: Coupled cluster CC3 energy : -107.1469707976412309
Iter. 6: Coupled cluster CC3 energy : -107.1469701694267513
Iter. 7: Coupled cluster CC3 energy : -107.1469699975803849
Iter. 8: Coupled cluster CC3 energy : -107.1469700038128536
CC3 energy converged to within 0.10D-07 is -107.146970003813
Final 2-norm of the CC vector function: 6.11431597D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1434638408
Total CC3 energy: -107.1469700038
+--------------------------------------------+
! 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= 0.324066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463584562 6.7037546056
2 0.3061345018 8.3303435473
3 0.3218576302 8.7581916376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.900611547590572
@@ 1 2 -106.840835502054588
@@ 1 3 -106.825112373564167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9232 %
Double Excitation Contribution : 9.0768 %
||T1||/||T2|| : 3.1650
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 | | 0.867963 |
| 1 1 | 2 2 | 14 | | -0.327345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.090159 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070571 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.074914 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092183 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102608 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.074914 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092183 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5650 %
Double Excitation Contribution : 7.4350 %
||T1||/||T2|| : 3.5284
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 | | 0.622677 |
| 2 2 | 2 1 | 26 | | -0.256486 |
| 3 3 | 1 1 | 30 | | -0.622677 |
| 3 3 | 2 1 | 31 | | 0.256486 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084153 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083380 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061820 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061820 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084153 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192421
Printed all double excitations greater than 0.054534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8942 %
Double Excitation Contribution : 9.1058 %
||T1||/||T2|| : 3.1594
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 | | 0.647332 |
| 3 3 | 1 1 | 30 | | 0.647332 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.081781 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083139 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.102612 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.073065 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.069829 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.073065 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.069829 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081781 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.190677
Printed all double excitations greater than 0.060352
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= 0.321858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246369 6.704043
2 0.306135 8.330349
3 0.321866 8.758413
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.825104249395508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9329 %
Double Excitation Contribution : 9.0671 %
||T1||/||T2|| : 3.1668
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 | | 0.868015 |
| 1 1 | 2 2 | 14 | | -0.327351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.090099 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070564 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.074842 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092114 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102557 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.074842 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092114 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190717
Printed all double excitations greater than 0.060223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5700 %
Double Excitation Contribution : 7.4300 %
||T1||/||T2|| : 3.5297
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 | | 0.622724 |
| 2 2 | 2 1 | 26 | | -0.256426 |
| 3 3 | 1 1 | 30 | | -0.622724 |
| 3 3 | 2 1 | 31 | | 0.256426 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084105 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083355 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061793 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061793 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084105 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192427
Printed all double excitations greater than 0.054516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9031 %
Double Excitation Contribution : 9.0969 %
||T1||/||T2|| : 3.1611
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 | | 0.647364 |
| 3 3 | 1 1 | 30 | | 0.647364 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.081737 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083106 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.102528 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.073018 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.069797 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.073018 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.069797 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081737 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060322
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= 0.306135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246430 6.705713
2 0.306148 8.330710
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.840822033264246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0020 %
Double Excitation Contribution : 8.9980 %
||T1||/||T2|| : 3.1802
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 | | 0.868349 |
| 1 1 | 2 2 | 14 | | -0.327477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.089714 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070610 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.074271 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.091568 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102172 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.074271 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.091568 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6034 %
Double Excitation Contribution : 7.3966 %
||T1||/||T2|| : 3.5383
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 | | 0.622879 |
| 2 2 | 2 1 | 26 | | -0.256374 |
| 3 3 | 1 1 | 30 | | -0.622879 |
| 3 3 | 2 1 | 31 | | 0.256374 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083826 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083199 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061617 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061617 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083826 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192461
Printed all double excitations greater than 0.054393
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246687 6.712682
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246687 6.712682
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 -106.900283456864301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2452 %
Double Excitation Contribution : 8.7548 %
||T1||/||T2|| : 3.2284
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 | | 0.869317 |
| 1 1 | 2 2 | 14 | | -0.328513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.088321 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070728 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.072249 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.089611 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100773 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.072249 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.089611 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059177
--------------------------
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= 0.301394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448533890 6.6627996435
2 0.2975837966 8.0976670238
3 0.3033542239 8.2546883384
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.902116614803148
@@ 1 2 -106.849386207218927
@@ 1 3 -106.843615779907651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3145 %
Double Excitation Contribution (+/-): 1.3729 % / 2.3126 %
||T1||/||T2|| : 5.1121
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 | | 0.885511 |
| 1 1 | 2 2 | 14 | | -0.344483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042572 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042835 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046583 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045931 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052081 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042835 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046583 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045931 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6916 %
Double Excitation Contribution (+/-): 1.0781 % / 1.2303 %
||T1||/||T2|| : 6.5054
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 | | 0.616603 |
| 2 2 | 2 1 | 26 | | -0.293156 |
| 3 3 | 1 1 | 30 | | 0.616603 |
| 3 3 | 2 1 | 31 | | -0.293156 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034492 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.043358 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034703 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031241 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034703 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031241 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5073 %
Double Excitation Contribution (+/-): 0.5540 % / 1.9387 %
||T1||/||T2|| : 6.2543
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 | | 0.630636 |
| 2 2 | 2 1 | 26 | | -0.275962 |
| 3 3 | 1 1 | 30 | | -0.630636 |
| 3 3 | 2 1 | 31 | | 0.275962 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036215 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.047661 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038111 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035766 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038111 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035766 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031577
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= 0.303354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244839 6.662409
2 0.297597 8.098035
3 0.303368 8.255064
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.843601960484747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3104 %
Double Excitation Contribution (+/-): 1.3746 % / 2.3150 %
||T1||/||T2|| : 5.1091
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 | | 0.885495 |
| 1 1 | 2 2 | 14 | | -0.344480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042599 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042870 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046617 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045954 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052104 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042870 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046617 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045954 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6916 %
Double Excitation Contribution (+/-): 1.0781 % / 1.2303 %
||T1||/||T2|| : 6.5054
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 | | 0.616604 |
| 2 2 | 2 1 | 26 | | -0.293157 |
| 3 3 | 1 1 | 30 | | 0.616604 |
| 3 3 | 2 1 | 31 | | -0.293157 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034492 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.043358 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034703 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031241 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034703 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031241 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5073 %
Double Excitation Contribution (+/-): 0.5540 % / 1.9387 %
||T1||/||T2|| : 6.2543
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 | | 0.630636 |
| 2 2 | 2 1 | 26 | | -0.275962 |
| 3 3 | 1 1 | 30 | | -0.630636 |
| 3 3 | 2 1 | 31 | | 0.275962 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036215 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.047661 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038111 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035766 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038111 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035766 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031577
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= 0.297597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244879 6.663502
2 0.297585 8.097711
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.849384587277385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3220 %
Double Excitation Contribution (+/-): 1.3699 % / 2.3081 %
||T1||/||T2|| : 5.1175
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 | | 0.885566 |
| 1 1 | 2 2 | 14 | | -0.344467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042515 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042780 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046520 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045888 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052036 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042780 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046520 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045888 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6946 %
Double Excitation Contribution (+/-): 1.0765 % / 1.2289 %
||T1||/||T2|| : 6.5097
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 | | 0.616620 |
| 2 2 | 2 1 | 26 | | -0.293145 |
| 3 3 | 1 1 | 30 | | 0.616620 |
| 3 3 | 2 1 | 31 | | -0.293145 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034468 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.043302 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034669 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031222 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034669 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031222 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197681
Printed all double excitations greater than 0.030367
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245064 6.668540
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245066 6.668592
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 -106.901903743932579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4288 %
Double Excitation Contribution (+/-): 1.3207 % / 2.2505 %
||T1||/||T2|| : 5.1963
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 | | 0.885850 |
| 1 1 | 2 2 | 14 | | -0.345155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041912 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.041792 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.045629 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045202 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051381 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.041792 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.045629 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045202 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037795
*******************************************************************************
--------------------------
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= 0.328208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2399988505 6.5307009302
2 0.3144040130 8.5553683941
3 0.3300392287 8.9808242556
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.906971153339825
@@ 2 2 -106.832565990841218
@@ 2 3 -106.816930775146062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2681 %
Double Excitation Contribution : 8.7319 %
||T1||/||T2|| : 3.2330
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 | | 0.870594 |
| 1 2 | 2 1 | 12 | | -0.326961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.077660 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098615 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113702 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061439 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.070722 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.073250 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087921 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.097053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6505 %
Double Excitation Contribution : 8.3495 %
||T1||/||T2|| : 3.3131
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 | | 0.873142 |
| 2 1 | 2 2 | 7 | | -0.368631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075102 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087546 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100199 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070856 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.085041 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098056 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.082192 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191469
Printed all double excitations greater than 0.057791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1793 %
Double Excitation Contribution : 7.8207 %
||T1||/||T2|| : 3.4332
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 | | 0.285519 |
| 1 2 | 2 1 | 12 | | 0.854588 |
| 1 2 | 3 1 | 13 | | 0.281304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.061274 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.072186 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.084960 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107308 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061762 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.063408 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.073725 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055931
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= 0.330039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239994 6.530566
2 0.314396 8.555138
3 0.330034 8.980682
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.816936002101869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2617 %
Double Excitation Contribution : 8.7383 %
||T1||/||T2|| : 3.2317
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 | | 0.870562 |
| 1 2 | 2 1 | 12 | | -0.326947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.077706 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098662 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113737 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061442 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.070771 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.073287 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087967 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.097087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6445 %
Double Excitation Contribution : 8.3555 %
||T1||/||T2|| : 3.3118
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 | | 0.873111 |
| 2 1 | 2 2 | 7 | | -0.368615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075148 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087591 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100230 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070905 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.085089 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098092 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.082224 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1743 %
Double Excitation Contribution : 7.8257 %
||T1||/||T2|| : 3.4320
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 | | 0.285512 |
| 1 2 | 2 1 | 12 | | 0.854566 |
| 1 2 | 3 1 | 13 | | 0.281287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.061302 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.072224 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.084998 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107331 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061759 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.063450 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.073765 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192015
Printed all double excitations greater than 0.055949
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= 0.314396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240031 6.531579
2 0.314430 8.556085
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.832539664406312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3154 %
Double Excitation Contribution : 8.6846 %
||T1||/||T2|| : 3.2426
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 | | 0.870831 |
| 1 2 | 2 1 | 12 | | -0.327033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.077314 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098279 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113451 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061473 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.070314 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.072958 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087528 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.096777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191118
Printed all double excitations greater than 0.058939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6964 %
Double Excitation Contribution : 8.3036 %
||T1||/||T2|| : 3.3231
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 | | 0.873395 |
| 2 1 | 2 2 | 7 | | -0.368644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.074724 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087166 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099923 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070454 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084653 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097782 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.081913 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057632
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240208 6.536396
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240208 6.536393
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.906761982793313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5514 %
Double Excitation Contribution : 8.4486 %
||T1||/||T2|| : 3.2919
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 | | 0.871936 |
| 1 2 | 2 1 | 12 | | -0.327603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.075603 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.096598 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112192 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061608 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.068215 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.071526 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085490 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058133
*******************************************************************************
--------------------------
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= 0.323654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2383718362 6.4864276188
2 0.3125682521 8.5054148002
3 0.3259708989 8.8701193700
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.908598167645138
@@ 2 2 -106.834401751696277
@@ 2 3 -106.820999104958275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9261 %
Double Excitation Contribution (+/-): 0.8732 % / 2.2007 %
||T1||/||T2|| : 5.6153
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 | | 0.886731 |
| 1 2 | 2 1 | 12 | | -0.357117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.037691 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048084 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056831 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.036116 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.037050 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040380 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044893 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043539 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9214 %
Double Excitation Contribution (+/-): 0.9940 % / 2.0846 %
||T1||/||T2|| : 5.6109
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 | | 0.888079 |
| 2 1 | 2 2 | 7 | | -0.394826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042350 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041843 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049888 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035915 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040126 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043130 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043998 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049806 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.041564 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2997 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9608 %
||T1||/||T2|| : 6.0028
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 | | 0.317383 |
| 1 2 | 2 1 | 12 | | 0.857670 |
| 1 2 | 3 1 | 13 | | 0.299122 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.033710 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.041955 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050607 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.032919 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.036804 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036525 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032865
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= 0.325971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238361 6.486123
2 0.312559 8.505177
3 0.325988 8.870595
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.820981614334158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution (+/-): 0.8742 % / 2.2031 %
||T1||/||T2|| : 5.6122
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 | | 0.886733 |
| 1 2 | 2 1 | 12 | | -0.357063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.037730 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048115 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056852 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.036154 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.037073 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040410 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044930 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043555 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9182 %
Double Excitation Contribution (+/-): 0.9951 % / 2.0867 %
||T1||/||T2|| : 5.6079
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 | | 0.888058 |
| 2 1 | 2 2 | 7 | | -0.394825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042386 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041867 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049913 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035948 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040155 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043162 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044021 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049827 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.041585 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2997 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9609 %
||T1||/||T2|| : 6.0027
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 | | 0.317341 |
| 1 2 | 2 1 | 12 | | 0.857686 |
| 1 2 | 3 1 | 13 | | 0.299115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.033709 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.041955 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050607 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.032919 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.036802 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036525 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032865
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= 0.312559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238387 6.486834
2 0.312586 8.505907
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.834383678741276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution (+/-): 0.8675 % / 2.1908 %
||T1||/||T2|| : 5.6301
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 | | 0.886814 |
| 1 2 | 2 1 | 12 | | -0.357112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.037550 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047937 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056723 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.035949 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.036924 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040198 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044732 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043407 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution (+/-): 0.9881 % / 2.0748 %
||T1||/||T2|| : 5.6258
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 | | 0.888171 |
| 2 1 | 2 2 | 7 | | -0.394814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042196 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041723 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049777 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035747 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.039951 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042966 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043879 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049686 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.041442 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238521 6.490485
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238522 6.490515
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.908447956267793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0405 %
Double Excitation Contribution (+/-): 0.8324 % / 2.1271 %
||T1||/||T2|| : 5.7262
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 | | 0.887100 |
| 1 2 | 2 1 | 12 | | -0.357691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036631 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047010 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056036 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.034892 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.036165 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039046 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043700 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042590 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034407
*******************************************************************************
--------------------------
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= 0.328208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2399988505 6.5307009302
2 0.3144040130 8.5553683941
3 0.3300392287 8.9808242556
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.906971153339811
@@ 3 2 -106.832565990841218
@@ 3 3 -106.816930775146062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2681 %
Double Excitation Contribution : 8.7319 %
||T1||/||T2|| : 3.2330
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 | | 0.870594 |
| 1 3 | 2 1 | 14 | | -0.326961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.070722 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087921 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.097053 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.077660 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098615 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113702 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061439 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.073250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191069
Printed all double excitations greater than 0.059100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6505 %
Double Excitation Contribution : 8.3495 %
||T1||/||T2|| : 3.3131
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 | | 0.873142 |
| 3 1 | 2 2 | 7 | | -0.368631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070856 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.085041 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098056 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075102 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087546 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100199 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.082192 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191469
Printed all double excitations greater than 0.057791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1793 %
Double Excitation Contribution : 7.8207 %
||T1||/||T2|| : 3.4332
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 | | 0.285519 |
| 1 3 | 2 1 | 14 | | 0.854588 |
| 1 3 | 3 1 | 15 | | 0.281304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.061274 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.063408 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.073725 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087426 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.072186 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.084960 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107308 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055931
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= 0.330039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239994 6.530566
2 0.314396 8.555138
3 0.330034 8.980682
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.816936002101869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2617 %
Double Excitation Contribution : 8.7383 %
||T1||/||T2|| : 3.2317
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 | | 0.870562 |
| 1 3 | 2 1 | 14 | | -0.326947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.070771 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087967 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.097087 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.077706 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098662 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113737 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061442 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.073287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6445 %
Double Excitation Contribution : 8.3555 %
||T1||/||T2|| : 3.3118
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 | | 0.873111 |
| 3 1 | 2 2 | 7 | | -0.368615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070905 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.085089 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098092 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075148 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087591 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100230 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.082224 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1743 %
Double Excitation Contribution : 7.8257 %
||T1||/||T2|| : 3.4320
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 | | 0.285512 |
| 1 3 | 2 1 | 14 | | 0.854566 |
| 1 3 | 3 1 | 15 | | 0.281287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.061302 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.063450 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.073765 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087456 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.072224 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.084998 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107331 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192015
Printed all double excitations greater than 0.055949
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= 0.314396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240031 6.531579
2 0.314430 8.556085
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.832539664406312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3154 %
Double Excitation Contribution : 8.6846 %
||T1||/||T2|| : 3.2426
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 | | 0.870831 |
| 1 3 | 2 1 | 14 | | -0.327033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.070314 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087528 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.096777 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.077314 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098279 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113451 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061473 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.072958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191118
Printed all double excitations greater than 0.058939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6964 %
Double Excitation Contribution : 8.3036 %
||T1||/||T2|| : 3.3231
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 | | 0.873395 |
| 3 1 | 2 2 | 7 | | -0.368644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070454 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084653 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097782 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.074724 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087166 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099923 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.081913 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057632
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240208 6.536396
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240208 6.536393
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.906761982793299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5514 %
Double Excitation Contribution : 8.4486 %
||T1||/||T2|| : 3.2919
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 | | 0.871936 |
| 1 3 | 2 1 | 14 | | -0.327603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.068215 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085490 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095322 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.075603 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.096598 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112192 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061608 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.071526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058133
*******************************************************************************
--------------------------
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= 0.323654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2383718362 6.4864276188
2 0.3125682521 8.5054148002
3 0.3259708989 8.8701193700
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.908598167645138
@@ 3 2 -106.834401751696277
@@ 3 3 -106.820999104958275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9261 %
Double Excitation Contribution (+/-): 0.8732 % / 2.2007 %
||T1||/||T2|| : 5.6153
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 | | 0.886731 |
| 1 3 | 2 1 | 14 | | -0.357117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.036116 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044893 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049433 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.037691 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048084 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056831 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.037050 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043539 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9214 %
Double Excitation Contribution (+/-): 0.9940 % / 2.0846 %
||T1||/||T2|| : 5.6109
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 | | 0.888079 |
| 3 1 | 2 2 | 7 | | -0.394826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035915 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043130 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049806 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042350 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041843 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049888 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.041564 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035614 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040126 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2997 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9608 %
||T1||/||T2|| : 6.0028
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 | | 0.317383 |
| 1 3 | 2 1 | 14 | | 0.857670 |
| 1 3 | 3 1 | 15 | | 0.299122 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.036804 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044152 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.033710 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.041955 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050607 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.032919 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032865
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= 0.325971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238361 6.486123
2 0.312559 8.505177
3 0.325988 8.870595
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.820981614334144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution (+/-): 0.8742 % / 2.2031 %
||T1||/||T2|| : 5.6122
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 | | 0.886733 |
| 1 3 | 2 1 | 14 | | -0.357063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.036154 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044930 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049459 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.037730 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048115 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056852 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.037073 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043555 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9182 %
Double Excitation Contribution (+/-): 0.9951 % / 2.0867 %
||T1||/||T2|| : 5.6079
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 | | 0.888058 |
| 3 1 | 2 2 | 7 | | -0.394825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035948 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043162 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049827 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042386 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041867 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049913 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.041585 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035621 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040155 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2997 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9609 %
||T1||/||T2|| : 6.0027
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 | | 0.317341 |
| 1 3 | 2 1 | 14 | | 0.857686 |
| 1 3 | 3 1 | 15 | | 0.299115 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.036802 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044152 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.033709 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.041955 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050607 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.032919 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032865
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= 0.312559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238387 6.486834
2 0.312586 8.505907
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.834383678741276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution (+/-): 0.8675 % / 2.1908 %
||T1||/||T2|| : 5.6301
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 | | 0.886814 |
| 1 3 | 2 1 | 14 | | -0.357112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.035949 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044732 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049317 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.037550 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047937 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056723 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.036924 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043407 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution (+/-): 0.9881 % / 2.0748 %
||T1||/||T2|| : 5.6258
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 | | 0.888171 |
| 3 1 | 2 2 | 7 | | -0.394814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035747 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042966 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049686 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042196 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041723 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049777 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.041442 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035622 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.039951 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238521 6.490485
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238522 6.490515
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.908447956267779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0405 %
Double Excitation Contribution (+/-): 0.8324 % / 2.1271 %
||T1||/||T2|| : 5.7262
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 | | 0.887100 |
| 1 3 | 2 1 | 14 | | -0.357691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.034892 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043700 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048563 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036631 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047010 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056036 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.036165 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042590 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034407
*******************************************************************************
--------------------------
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= 0.407267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060380445 8.3277188124
2 0.3076284607 8.3709962379
3 0.4077352425 11.0950403387
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.840931959287701
@@ 4 2 -106.839341543118181
@@ 4 3 -106.739234761346637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6906 %
Double Excitation Contribution : 8.3094 %
||T1||/||T2|| : 3.3218
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 | | 0.619807 |
| 2 3 | 2 1 | 11 | | -0.255084 |
| 3 2 | 1 1 | 5 | | 0.619807 |
| 3 2 | 2 1 | 6 | | -0.255084 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066238 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078465 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060588 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068187 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060588 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068187 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066238 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9285 %
Double Excitation Contribution : 8.0715 %
||T1||/||T2|| : 3.3748
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 | | -0.621346 |
| 2 3 | 2 1 | 11 | | 0.253817 |
| 3 2 | 1 1 | 5 | | 0.621346 |
| 3 2 | 2 1 | 6 | | -0.253817 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065172 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060705 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068304 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.060705 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068304 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065172 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8283 %
Double Excitation Contribution : 8.1717 %
||T1||/||T2|| : 3.3522
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 | | 0.263108 |
| 2 3 | 2 1 | 11 | | 0.618092 |
| 3 2 | 1 1 | 5 | | 0.263104 |
| 3 2 | 2 1 | 6 | | 0.618083 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.076741 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063811 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.066754 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.067444 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063812 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.066755 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.067445 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.076742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191654
Printed all double excitations greater than 0.057172
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= 0.407735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306038 8.327705
2 0.307628 8.370985
3 0.407735 11.095036
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 -106.739234927198581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6906 %
Double Excitation Contribution : 8.3094 %
||T1||/||T2|| : 3.3218
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 | | 0.619807 |
| 2 3 | 2 1 | 11 | | -0.255084 |
| 3 2 | 1 1 | 5 | | 0.619807 |
| 3 2 | 2 1 | 6 | | -0.255084 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066238 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078465 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060587 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068187 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060587 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068187 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066238 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9285 %
Double Excitation Contribution : 8.0715 %
||T1||/||T2|| : 3.3748
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 | | -0.621346 |
| 2 3 | 2 1 | 11 | | 0.253817 |
| 3 2 | 1 1 | 5 | | 0.621346 |
| 3 2 | 2 1 | 6 | | -0.253817 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065172 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060705 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068304 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.060705 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068304 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065172 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8283 %
Double Excitation Contribution : 8.1717 %
||T1||/||T2|| : 3.3522
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 | | 0.263109 |
| 2 3 | 2 1 | 11 | | 0.618091 |
| 3 2 | 1 1 | 5 | | 0.263106 |
| 3 2 | 2 1 | 6 | | 0.618083 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.076741 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063811 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.066754 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.067444 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063812 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.066755 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.067445 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.076742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191654
Printed all double excitations greater than 0.057172
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= 0.307628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306149 8.330739
2 0.307723 8.373575
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.839246782991580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9531 %
Double Excitation Contribution : 8.0469 %
||T1||/||T2|| : 3.3804
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 | | 0.620788 |
| 2 3 | 2 1 | 11 | | -0.255238 |
| 3 2 | 1 1 | 5 | | 0.620788 |
| 3 2 | 2 1 | 6 | | -0.255238 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064752 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077377 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058905 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066988 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.058905 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066988 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064752 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191784
Printed all double excitations greater than 0.056734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1989 %
Double Excitation Contribution : 7.8011 %
||T1||/||T2|| : 3.4378
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 | | -0.622369 |
| 2 3 | 2 1 | 11 | | 0.253951 |
| 3 2 | 1 1 | 5 | | 0.622369 |
| 3 2 | 2 1 | 6 | | -0.253951 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.063622 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076858 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058981 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067081 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058981 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067081 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063622 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.076858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055861
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306150 8.330762
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.840820124729490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9531 %
Double Excitation Contribution : 8.0469 %
||T1||/||T2|| : 3.3804
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 | | 0.620788 |
| 2 3 | 2 1 | 11 | | -0.255238 |
| 3 2 | 1 1 | 5 | | 0.620788 |
| 3 2 | 2 1 | 6 | | -0.255238 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064752 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077377 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058905 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066988 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.058905 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066988 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064752 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191784
Printed all double excitations greater than 0.056734
*******************************************************************************
--------------------------
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= 0.404792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033059242 8.2533740358
2 0.3071957380 8.3592212548
3 0.4057741654 11.0416767181
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.843664079642735
@@ 4 2 -106.839774265797871
@@ 4 3 -106.741195838380520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4068 %
Double Excitation Contribution (+/-): 0.5781 % / 2.0151 %
||T1||/||T2|| : 6.1288
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 | | 0.630382 |
| 2 3 | 2 1 | 11 | | -0.275700 |
| 3 2 | 1 1 | 5 | | 0.630382 |
| 3 2 | 2 1 | 6 | | -0.275700 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032900 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039422 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033857 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033857 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032900 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2780 %
Double Excitation Contribution (+/-): 0.6127 % / 2.1093 %
||T1||/||T2|| : 5.9781
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 | | 0.638244 |
| 2 3 | 2 1 | 11 | | -0.262629 |
| 3 2 | 1 1 | 5 | | -0.638244 |
| 3 2 | 2 1 | 6 | | 0.262629 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034083 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040407 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034432 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034432 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034083 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1787 %
Double Excitation Contribution (+/-): 0.7543 % / 2.0670 %
||T1||/||T2|| : 5.8689
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 | | 0.285752 |
| 2 3 | 2 1 | 11 | | 0.626653 |
| 3 2 | 1 1 | 5 | | 0.285752 |
| 3 2 | 2 1 | 6 | | 0.626654 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038133 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.034649 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.034649 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.033594
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= 0.405774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303313 8.253580
2 0.307203 8.359427
3 0.405782 11.041885
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.741188173418607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4068 %
Double Excitation Contribution (+/-): 0.5781 % / 2.0151 %
||T1||/||T2|| : 6.1289
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 | | 0.630378 |
| 2 3 | 2 1 | 11 | | -0.275708 |
| 3 2 | 1 1 | 5 | | 0.630378 |
| 3 2 | 2 1 | 6 | | -0.275708 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032900 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039422 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033857 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033857 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032900 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2780 %
Double Excitation Contribution (+/-): 0.6127 % / 2.1093 %
||T1||/||T2|| : 5.9781
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 | | 0.638244 |
| 2 3 | 2 1 | 11 | | -0.262629 |
| 3 2 | 1 1 | 5 | | -0.638244 |
| 3 2 | 2 1 | 6 | | 0.262629 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034083 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040407 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034432 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034432 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034083 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1787 %
Double Excitation Contribution (+/-): 0.7543 % / 2.0670 %
||T1||/||T2|| : 5.8689
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 | | 0.285762 |
| 2 3 | 2 1 | 11 | | 0.626649 |
| 3 2 | 1 1 | 5 | | 0.285762 |
| 3 2 | 2 1 | 6 | | 0.626650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038133 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.034649 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.034649 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197158
Printed all double excitations greater than 0.033594
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= 0.307203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303341 8.254331
2 0.307274 8.361340
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.839696393736631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5016 %
Double Excitation Contribution (+/-): 0.5554 % / 1.9429 %
||T1||/||T2|| : 6.2471
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 | | 0.630743 |
| 2 3 | 2 1 | 11 | | -0.275712 |
| 3 2 | 1 1 | 5 | | 0.630743 |
| 3 2 | 2 1 | 6 | | -0.275712 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032092 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038839 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033223 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033223 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032092 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.031613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3750 %
Double Excitation Contribution (+/-): 0.5882 % / 2.0368 %
||T1||/||T2|| : 6.0906
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 | | 0.638649 |
| 2 3 | 2 1 | 11 | | -0.262568 |
| 3 2 | 1 1 | 5 | | -0.638649 |
| 3 2 | 2 1 | 6 | | 0.262568 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033288 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039819 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033798 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033798 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033288 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032404
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303361 8.254867
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.843609229074914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5055 %
Double Excitation Contribution (+/-): 0.5545 % / 1.9400 %
||T1||/||T2|| : 6.2521
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 | | 0.630734 |
| 2 3 | 2 1 | 11 | | -0.275758 |
| 3 2 | 1 1 | 5 | | 0.630734 |
| 3 2 | 2 1 | 6 | | -0.275758 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032065 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038817 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033198 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033198 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032065 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031588
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9352746665
Total MP2 energy: -107.1434535116
Total CC2 energy: -107.1473738252
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2095650 | 5.70255 | 45994.194 | 92.22 |
| ^1A1 | 2 | 0.2782725 | 7.57218 | 61073.744 | 93.16 |
| ^1A1 | 3 | 0.2861120 | 7.78550 | 62794.335 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2086063 | 5.67647 | 45783.800 | 96.83 |
| ^3A1 | 2 | 0.2718809 | 7.39825 | 59670.953 | 97.70 |
| ^3A1 | 3 | 0.2764802 | 7.52341 | 60680.391 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2092128 | 5.69297 | 45916.900 | 92.23 |
| ^1B1 | 2 | 0.2799676 | 7.61831 | 61445.793 | 92.45 |
| ^1B1 | 3 | 0.3000079 | 8.16363 | 65844.131 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2086963 | 5.67891 | 45803.539 | 97.23 |
| ^3B1 | 2 | 0.2787560 | 7.58534 | 61179.880 | 97.10 |
| ^3B1 | 3 | 0.2964999 | 8.06817 | 65074.198 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2092128 | 5.69297 | 45916.900 | 92.23 |
| ^1B2 | 2 | 0.2799676 | 7.61831 | 61445.793 | 92.45 |
| ^1B2 | 3 | 0.3000079 | 8.16363 | 65844.131 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2086963 | 5.67891 | 45803.539 | 97.23 |
| ^3B2 | 2 | 0.2787560 | 7.58534 | 61179.880 | 97.10 |
| ^3B2 | 3 | 0.2964999 | 8.06817 | 65074.198 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2782733 | 7.57220 | 61073.937 | 92.48 |
| ^1A2 | 2 | 0.2797858 | 7.61336 | 61405.876 | 92.82 |
| ^1A2 | 3 | 0.3795318 | 10.32759 | 83297.607 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2764804 | 7.52342 | 60680.441 | 97.53 |
| ^3A2 | 2 | 0.2792356 | 7.59839 | 61285.138 | 97.38 |
| ^3A2 | 3 | 0.3776650 | 10.27679 | 82887.889 | 97.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9378088571
2 ^1A1 -106.8691013679
3 ^1A1 -106.8612617794
1 ^3A1 -106.9387674807
2 ^3A1 -106.8754929550
3 ^3A1 -106.8708936192
1 ^1B1 -106.9381610325
2 ^1B1 -106.8674061920
3 ^1B1 -106.8473658856
1 ^3B1 -106.9386775423
2 ^3B1 -106.8686177770
3 ^3B1 -106.8508739587
1 ^1B2 -106.9381610325
2 ^1B2 -106.8674061920
3 ^1B2 -106.8473658856
1 ^3B2 -106.9386775423
2 ^3B2 -106.8686177770
3 ^3B2 -106.8508739587
1 ^1A2 -106.8691004923
2 ^1A2 -106.8675880652
3 ^1A2 -106.7678419985
1 ^3A2 -106.8708933917
2 ^3A2 -106.8681381891
3 ^3A2 -106.7697088119
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1473738252
Total CCSD energy: -107.1434638408
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2496881 | 6.79436 | 54800.204 | 95.49 |
| ^1A1 | 2 | 0.3051237 | 8.30284 | 66966.920 | 95.45 |
| ^1A1 | 3 | 0.3240657 | 8.81828 | 71124.197 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2475046 | 6.73494 | 54320.991 | 98.38 |
| ^3A1 | 2 | 0.2947358 | 8.02017 | 64687.022 | 98.70 |
| ^3A1 | 3 | 0.3013939 | 8.20135 | 66148.320 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2407978 | 6.55244 | 52849.015 | 95.20 |
| ^1B1 | 2 | 0.3153883 | 8.58215 | 69219.725 | 95.51 |
| ^1B1 | 3 | 0.3282078 | 8.93099 | 72033.278 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2381518 | 6.48044 | 52268.278 | 98.45 |
| ^3B1 | 2 | 0.3128366 | 8.51272 | 68659.694 | 98.48 |
| ^3B1 | 3 | 0.3236544 | 8.80708 | 71033.935 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2407978 | 6.55244 | 52849.015 | 95.20 |
| ^1B2 | 2 | 0.3153883 | 8.58215 | 69219.725 | 95.51 |
| ^1B2 | 3 | 0.3282078 | 8.93099 | 72033.278 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2381518 | 6.48044 | 52268.278 | 98.45 |
| ^3B2 | 2 | 0.3128366 | 8.51272 | 68659.694 | 98.48 |
| ^3B2 | 3 | 0.3236544 | 8.80708 | 71033.935 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3051239 | 8.30284 | 66966.946 | 95.13 |
| ^1A2 | 2 | 0.3065277 | 8.34104 | 67275.056 | 95.42 |
| ^1A2 | 3 | 0.4072665 | 11.08229 | 89384.664 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3013888 | 8.20121 | 66147.194 | 98.59 |
| ^3A2 | 2 | 0.3058961 | 8.32386 | 67136.439 | 98.50 |
| ^3A2 | 3 | 0.4047924 | 11.01496 | 88841.662 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8937757367
2 ^1A1 -106.8383400984
3 ^1A1 -106.8193981532
1 ^3A1 -106.8959591913
2 ^3A1 -106.8487280789
3 ^3A1 -106.8420699175
1 ^1B1 -106.9026660070
2 ^1B1 -106.8280755628
3 ^1B1 -106.8152560751
1 ^3B1 -106.9053120432
2 ^3B1 -106.8306272536
3 ^3B1 -106.8198094146
1 ^1B2 -106.9026660070
2 ^1B2 -106.8280755628
3 ^1B2 -106.8152560751
1 ^3B2 -106.9053120432
2 ^3B2 -106.8306272536
3 ^3B2 -106.8198094146
1 ^1A2 -106.8383399831
2 ^1A2 -106.8369361307
3 ^1A2 -106.7361973401
1 ^3A2 -106.8420750462
2 ^3A2 -106.8375677126
3 ^3A2 -106.7386714399
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1434638408
Total CC3 energy: -107.1469700038
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2466865 | 6.71268 | 54141.438 | 91.25 |
| ^1A1 | 2 | 0.3061480 | 8.33071 | 67191.712 | 92.60 |
| ^1A1 | 3 | 0.3218658 | 8.75841 | 70641.367 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2450663 | 6.66859 | 53785.827 | 96.43 |
| ^3A1 | 2 | 0.2975854 | 8.09771 | 65312.449 | 97.69 |
| ^3A1 | 3 | 0.3033680 | 8.25506 | 66581.589 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2402080 | 6.53639 | 52719.566 | 91.55 |
| ^1B1 | 2 | 0.3144303 | 8.55608 | 69009.482 | 91.70 |
| ^1B1 | 3 | 0.3300340 | 8.98068 | 72434.090 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2385220 | 6.49052 | 52349.538 | 97.04 |
| ^3B1 | 2 | 0.3125863 | 8.50591 | 68604.768 | 96.94 |
| ^3B1 | 3 | 0.3259884 | 8.87060 | 71546.181 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2402080 | 6.53639 | 52719.566 | 91.55 |
| ^1B2 | 2 | 0.3144303 | 8.55608 | 69009.482 | 91.70 |
| ^1B2 | 3 | 0.3300340 | 8.98068 | 72434.090 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2385220 | 6.49052 | 52349.538 | 97.04 |
| ^3B2 | 2 | 0.3125863 | 8.50591 | 68604.768 | 96.94 |
| ^3B2 | 3 | 0.3259884 | 8.87060 | 71546.181 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3061499 | 8.33076 | 67192.131 | 91.95 |
| ^1A2 | 2 | 0.3077232 | 8.37357 | 67537.440 | 92.20 |
| ^1A2 | 3 | 0.4077351 | 11.09504 | 89487.505 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3033608 | 8.25487 | 66579.994 | 97.51 |
| ^3A2 | 2 | 0.3072736 | 8.36134 | 67438.762 | 97.38 |
| ^3A2 | 3 | 0.4057818 | 11.04189 | 89058.817 | 97.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9002834569
2 ^1A1 -106.8408220333
3 ^1A1 -106.8251042494
1 ^3A1 -106.9019037439
2 ^3A1 -106.8493845873
3 ^3A1 -106.8436019605
1 ^1B1 -106.9067619828
2 ^1B1 -106.8325396644
3 ^1B1 -106.8169360021
1 ^3B1 -106.9084479563
2 ^3B1 -106.8343836787
3 ^3B1 -106.8209816143
1 ^1B2 -106.9067619828
2 ^1B2 -106.8325396644
3 ^1B2 -106.8169360021
1 ^3B2 -106.9084479563
2 ^3B2 -106.8343836787
3 ^3B2 -106.8209816143
1 ^1A2 -106.8408201247
2 ^1A2 -106.8392467830
3 ^1A2 -106.7392349272
1 ^3A2 -106.8436092291
2 ^3A2 -106.8396963937
3 ^3A2 -106.7411881734
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 580.226 100.043
Date and time (Linux) : Wed Oct 9 16:47:30 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 40 seconds
Total wall time used in DALTON: 1 minute 40 seconds
Date and time (Linux) : Wed Oct 9 16:47:30 2019
Host name : nazare087.cluster
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