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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 16:39:35 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.53939379 Isotope 1
3 : 0.00000000 0.00000000 -1.46060621 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.739252 0.000000 1.000000 0.000000
IC 5.739252 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 88056.60 MHz ( 2.937252 cm-1)
@ Nuclear repulsion energy : 13.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.47272542 1.20154810 4.00793303
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383511 -2.663393 -1.507691 -0.649752 -0.179955
-0.104897
Huckel EWMO eigenvalues for symmetry : 2
-0.741671 -0.118329
Huckel EWMO eigenvalues for symmetry : 3
-0.741671 -0.118329
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:39:35 2019
Host name : nazare076.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.570242191 1.52D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.963041
@ MULPOP Li 0.61; F -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.659299495 5.87D-01 -8.91D-02 4 1 1 0
Virial theorem: -V/T = 1.990854
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.676342107 1.37D-01 -1.70D-02 4 1 1 0
Virial theorem: -V/T = 1.981546
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.679137193 4.01D-02 -2.80D-03 4 1 1 0
Virial theorem: -V/T = 1.983191
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.679506066 8.05D-03 -3.69D-04 4 1 1 0
Virial theorem: -V/T = 1.983057
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.679523727 1.72D-03 -1.77D-05 4 1 1 0
Virial theorem: -V/T = 1.983040
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.679524160 3.69D-04 -4.33D-07 4 1 1 0
Virial theorem: -V/T = 1.983063
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.679524178 4.94D-05 -1.78D-08 4 1 1 0
Virial theorem: -V/T = 1.983060
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.679524178 5.92D-06 -5.39D-10 4 1 1 0
Virial theorem: -V/T = 1.983060
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.679524178 1.29D-06 -4.80D-12 4 1 1 0
Virial theorem: -V/T = 1.983060
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 11 -106.679524178 3.72D-07 -2.70D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.679524178337 3.72D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11773659 -2.45755600 -1.40701926 -0.50830433 0.01097827
0.08264327 0.15521145 0.32853355 0.37838284 0.50773634
0.78572416 1.92611879 2.45329647 4.09120714 4.11316840
8.32950012
2 B1 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188
4.04087675
3 B2 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188
4.04087675
4 A2 0.37838284 4.09120714
E(LUMO) : 0.01097827 au (symmetry 1)
- E(HOMO) : -0.50830433 au (symmetry 1)
------------------------------------------
gap : 0.51928260 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.679524178337
@ Nuclear repulsion: 13.500000000000
@ Electronic energy: -120.179524178337
@ Final gradient norm: 0.000000371503
Date and time (Linux) : Wed Oct 9 16:39:35 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0007 0.9528 0.3435 -0.4246 0.1366 -0.2075 0.2206
2 Li :s 0.0017 -0.0038 0.0775 -0.2971 0.0481 -0.2826 0.8590
3 Li :s -0.0002 -0.0029 0.0084 -0.0788 -0.9351 0.6147 -1.4778
4 Li :pz 0.0007 -0.0012 -0.0520 0.0735 0.0888 -0.4097 -0.7697
5 Li :pz -0.0002 0.0006 0.0137 -0.0663 0.5089 1.0403 0.3753
6 Li :dxx -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612
7 Li :dyy -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612
8 Li :dzz -0.0001 0.0014 -0.0321 0.0573 0.0045 -0.0395 0.2428
9 F :s 1.0008 -0.0038 0.0084 0.0034 -0.0062 -0.0104 -0.0180
10 F :s 0.0054 0.1548 -0.9427 -0.0042 0.0137 -0.1041 -0.0417
11 F :s -0.0030 -0.0309 -0.0361 0.0133 0.0738 0.1225 0.2111
12 F :pz -0.0005 -0.0963 0.0456 -1.0116 0.0370 -0.0933 0.0428
13 F :pz 0.0005 0.0283 0.0182 -0.0445 -0.0254 -0.0325 -0.1577
16 F :dzz -0.0006 0.0069 -0.0057 0.0116 0.0009 -0.0032 -0.0038
Orbital 8 9 10 11 12 13 14
1 Li :s -0.3886 0.0000 0.4691 -1.5763 0.8677 -1.2530 0.0000
2 Li :s -0.8084 0.0000 1.0576 -5.2764 1.5773 -2.5721 0.0000
3 Li :s 0.7075 -0.0000 -0.5654 -0.1050 -0.1228 0.3970 0.0000
4 Li :pz -0.7890 0.0000 1.3649 -0.5055 -0.3049 -1.0334 -0.0000
5 Li :pz 0.4553 0.0000 -0.4629 0.2171 -0.0015 0.3338 0.0000
6 Li :dxx -0.2539 -0.4997 -0.2587 1.3340 -0.2484 0.4576 0.0354
7 Li :dyy -0.2539 0.4997 -0.2587 1.3340 -0.2484 0.4576 -0.0354
8 Li :dzz 0.3341 -0.0000 0.6742 1.2373 -0.6509 0.1744 -0.0000
9 F :s 0.0064 0.0000 0.0636 -0.0223 -0.0567 -0.7550 0.0000
10 F :s 0.1881 0.0000 -0.1127 0.0393 -0.2491 -3.0507 0.0000
11 F :s 0.1089 -0.0000 -1.3097 0.7547 0.4294 4.9627 -0.0000
12 F :pz -0.1664 -0.0000 -0.1266 -0.0897 -1.3675 0.1088 -0.0000
13 F :pz -0.1051 0.0000 -0.1349 -0.3566 2.1683 -0.3935 0.0000
14 F :dxx -0.0011 -0.0052 0.0218 -0.0076 -0.0316 -0.1352 -0.5009
15 F :dyy -0.0011 0.0052 0.0218 -0.0076 -0.0316 -0.1352 0.5009
16 F :dzz 0.0054 -0.0000 0.0207 0.0035 0.0182 -0.1762 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234
2 Li :px 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631
3 Li :dxz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276
4 F :px -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681
5 F :px -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102
6 F :dxz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234
2 Li :py 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631
3 Li :dyz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276
4 F :py -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681
5 F :py -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102
6 F :dyz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9993 -0.0708
2 F :dxy -0.0105 1.0018
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:39:35 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -106.8891917669576372
Iter. 1: Coupled cluster CC2 energy : -106.8889482092918399
Iter. 2: Coupled cluster CC2 energy : -106.8918589761370157
Iter. 3: Coupled cluster CC2 energy : -106.8928303528109751
Iter. 4: Coupled cluster CC2 energy : -106.8928997786406825
Iter. 5: Coupled cluster CC2 energy : -106.8928988847763577
Iter. 6: Coupled cluster CC2 energy : -106.8929240554064961
Iter. 7: Coupled cluster CC2 energy : -106.8929302730659572
Iter. 8: Coupled cluster CC2 energy : -106.8929280800269908
Iter. 9: Coupled cluster CC2 energy : -106.8929278093532105
Iter. 10: Coupled cluster CC2 energy : -106.8929278468275612
Iter. 11: Coupled cluster CC2 energy : -106.8929276910714208
Iter. 12: Coupled cluster CC2 energy : -106.8929276645804975
Iter. 13: Coupled cluster CC2 energy : -106.8929276819090575
Iter. 14: Coupled cluster CC2 energy : -106.8929276777008681
CC2 energy converged to within 0.10D-07 is -106.892927677701
Final 2-norm of the CC vector function: 7.43545490D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6795241783
Total MP2 energy: -106.8891917670
Total CC2 energy: -106.8929276777
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1888968286 5.1401441782
2 0.2795782855 7.6077121422
3 0.3428295041 9.3288653552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.704030849134597
@@ 1 2 -106.613349392248423
@@ 1 3 -106.550098173576544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1998 %
Double Excitation Contribution : 7.8002 %
||T1||/||T2|| : 3.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.868279 |
| 1 1 | 2 4 | 38 | | -0.296505 |
| 1 1 | 3 4 | 39 | | -0.259392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.078014 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.071403 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065771 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086872 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081945 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057489 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086872 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081945 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5933 %
Double Excitation Contribution : 7.4067 %
||T1||/||T2|| : 3.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.251790 |
| 1 1 | 2 4 | 38 | | 0.890803 |
| 1 1 | 3 4 | 39 | | -0.203635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.075013 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.064618 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.067526 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.077247 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085558 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.059592 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.077247 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085558 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.059592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7733 %
Double Excitation Contribution : 8.2267 %
||T1||/||T2|| : 3.3400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.305504 |
| 1 1 | 3 4 | 39 | | 0.896658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.073779 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.076750 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.069173 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | -0.089656 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.085086 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.059652 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | -0.089658 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.085084 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.059653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057364
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1886703769 5.1339821143
2 0.2768131478 7.5324689188
3 0.3379325425 9.1956122513
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.704257300820004
@@ 1 2 -106.616114529913034
@@ 1 3 -106.554995135188960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0902 %
Double Excitation Contribution (+/-): 1.0311 % / 1.8786 %
||T1||/||T2|| : 5.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.885560 |
| 1 1 | 2 4 | 38 | | -0.319200 |
| 1 1 | 3 4 | 39 | | -0.262950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.035763 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038179 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044576 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037789 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041761 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038179 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044576 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037789 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1220 %
Double Excitation Contribution (+/-): 1.0417 % / 1.8363 %
||T1||/||T2|| : 5.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.265919 |
| 1 1 | 2 4 | 38 | | 0.903000 |
| 1 1 | 3 4 | 39 | | -0.224554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.036933 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.035398 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.035718 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.039176 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037977 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043232 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.035718 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.039176 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037977 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5730 %
Double Excitation Contribution (+/-): 0.9710 % / 1.4560 %
||T1||/||T2|| : 6.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 4 | 39 | | 0.378928 |
| 2 2 | 1 1 | 49 | | 0.583027 |
| 2 2 | 2 1 | 50 | | 0.223390 |
| 3 3 | 1 1 | 54 | | 0.582618 |
| 3 3 | 2 1 | 55 | | 0.223133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 6 4 3 | 39 30 | (-) 771 | -0.007889 |
| 1 1 1 1 | 3 9 4 3 | 39 33 | (-) 774 | -0.007026 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.010261 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.008304 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.006562 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.014663 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.014826 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.009363 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.014407 |
| 2 1 2 1 | 1 4 1 3 | 49 28 | (+) 1204 | -0.007506 |
| 2 1 2 1 | 1 4 1 3 | 49 28 | (-) 1204 | 0.007709 |
| 2 1 2 1 | 1 6 1 3 | 49 30 | (+) 1206 | 0.009153 |
| 2 1 2 1 | 1 6 1 3 | 49 30 | (-) 1206 | -0.010326 |
| 2 1 2 1 | 1 9 1 3 | 49 33 | (+) 1209 | 0.007815 |
| 2 1 2 1 | 1 9 1 3 | 49 33 | (-) 1209 | -0.008681 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.014770 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | 0.006881 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.010962 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.007806 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.008594 |
| 2 1 2 1 | 1 2 1 4 | 49 38 | (+) 1214 | 0.015553 |
| 2 1 2 1 | 1 2 1 4 | 49 38 | (-) 1214 | -0.022226 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.008365 |
| 2 1 2 1 | 1 3 1 4 | 49 39 | (+) 1215 | -0.011297 |
| 2 1 2 1 | 1 3 1 4 | 49 39 | (-) 1215 | -0.008747 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | -0.016152 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | -0.019699 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.016963 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.017061 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | (+) 1365 | 0.011410 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | (-) 1365 | 0.012770 |
| 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | 0.019074 |
| 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.018457 |
| 2 1 2 1 | 1 6 1 4 | 49 42 | (+) 1218 | 0.011014 |
| 2 1 2 1 | 1 6 1 4 | 49 42 | (-) 1218 | -0.011304 |
| 2 1 2 1 | 1 8 1 4 | 49 44 | (+) 1220 | 0.016514 |
| 2 1 2 1 | 1 8 1 4 | 49 44 | (-) 1220 | -0.017611 |
| 3 1 3 1 | 1 4 1 3 | 54 28 | (+) 1459 | -0.007500 |
| 3 1 3 1 | 1 4 1 3 | 54 28 | (-) 1459 | 0.007703 |
| 3 1 3 1 | 1 6 1 3 | 54 30 | (+) 1461 | 0.009146 |
| 3 1 3 1 | 1 6 1 3 | 54 30 | (-) 1461 | -0.010318 |
| 3 1 3 1 | 1 9 1 3 | 54 33 | (+) 1464 | 0.007811 |
| 3 1 3 1 | 1 9 1 3 | 54 33 | (-) 1464 | -0.008676 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.014767 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | 0.006878 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.010957 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.007805 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.008594 |
| 3 1 3 1 | 1 2 1 4 | 54 38 | (+) 1469 | 0.015539 |
| 3 1 3 1 | 1 2 1 4 | 54 38 | (-) 1469 | -0.022211 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.008358 |
| 3 1 3 1 | 1 3 1 4 | 54 39 | (+) 1470 | -0.011296 |
| 3 1 3 1 | 1 3 1 4 | 54 39 | (-) 1470 | -0.008749 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | -0.016153 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | -0.019698 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.016962 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.017062 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | (+) 1635 | 0.011411 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | (-) 1635 | 0.012769 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | 0.019061 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.018444 |
| 3 1 3 1 | 1 6 1 4 | 54 42 | (+) 1473 | 0.011008 |
| 3 1 3 1 | 1 6 1 4 | 54 42 | (-) 1473 | -0.011297 |
| 3 1 3 1 | 1 8 1 4 | 54 44 | (+) 1475 | 0.016503 |
| 3 1 3 1 | 1 8 1 4 | 54 44 | (-) 1475 | -0.017598 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | (-) 1274 | -0.025293 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.028943 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | (-) 1375 | 0.019256 |
| 2 2 2 2 | 3 2 1 1 | 51 50 | (-) 1325 | 0.007251 |
| 2 2 2 2 | 4 2 1 1 | 52 50 | (-) 1376 | 0.006909 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.028251 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.027114 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.021754 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.023909 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025022 |
| 3 2 3 2 | 4 1 1 1 | 57 49 | (+) 1645 | 0.015272 |
| 3 2 3 2 | 4 1 1 1 | 57 49 | (-) 1645 | 0.017348 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.027101 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.021727 |
| 3 2 3 2 | 2 2 1 1 | 55 50 | (+) 1535 | -0.014976 |
| 3 2 3 2 | 3 2 1 1 | 56 50 | (+) 1590 | 0.006709 |
| 3 2 3 2 | 3 2 1 1 | 56 50 | (-) 1590 | 0.006239 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.023896 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025007 |
| 3 2 3 2 | 2 3 1 1 | 55 51 | (+) 1536 | 0.006699 |
| 3 2 3 2 | 1 4 1 1 | 54 52 | (+) 1483 | 0.015260 |
| 3 2 3 2 | 1 4 1 1 | 54 52 | (-) 1483 | -0.017337 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | (-) 1539 | -0.025276 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.028927 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | (-) 1650 | 0.019241 |
| 3 3 3 3 | 3 2 1 1 | 56 55 | (-) 1595 | 0.007240 |
| 3 3 3 3 | 4 2 1 1 | 57 55 | (-) 1651 | 0.006897 |
| 2 2 1 1 | 5 1 4 3 | 20 11 | (-) 1912 | -0.006385 |
| 3 3 1 1 | 5 1 4 3 | 20 11 | (-) 2507 | -0.006381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.006232
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655436974 7.2258115744
2 0.2720001742 7.4015012447
3 0.3620390303 9.8515831518
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.627383980304458
@@ 2 2 -106.620927503525905
@@ 2 3 -106.530888647427318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1959 %
Double Excitation Contribution : 7.8041 %
||T1||/||T2|| : 3.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.913295 |
| 2 1 | 2 4 | 17 | | 0.262962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.056609 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.089111 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090382 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060629 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086906 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088826 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060578 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.078285 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073386 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8769 %
Double Excitation Contribution : 7.1231 %
||T1||/||T2|| : 3.6109
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 | 21 | | 0.867312 |
| 1 2 | 2 1 | 22 | | -0.306795 |
| 1 2 | 3 1 | 23 | | -0.246429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.056435 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.058332 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.057085 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100262 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.086594 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055484 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.082987 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.075030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192745
Printed all double excitations greater than 0.053378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2349 %
Double Excitation Contribution : 6.7651 %
||T1||/||T2|| : 3.7124
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 | 21 | | 0.262522 |
| 1 2 | 2 1 | 22 | | 0.889775 |
| 1 2 | 3 1 | 23 | | -0.210434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.054727 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.054877 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.084626 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.093098 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057161 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072634 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.078504 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.052035 |
| 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.067361 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.056367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.052020
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642665322 7.1910581424
2 0.2707390693 7.3671848346
3 0.3591004943 9.7716215212
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.628661145470176
@@ 2 2 -106.622188608430548
@@ 2 3 -106.533827183371457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution (+/-): 0.9893 % / 1.9736 %
||T1||/||T2|| : 5.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.918654 |
| 2 1 | 2 4 | 17 | | 0.285107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | -0.035200 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043936 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040890 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045051 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039845 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043608 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040576 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044569 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037780 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037070 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5718 %
Double Excitation Contribution (+/-): 0.7541 % / 1.6741 %
||T1||/||T2|| : 6.3390
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 | 21 | | 0.868271 |
| 1 2 | 2 1 | 22 | | -0.331726 |
| 1 2 | 3 1 | 23 | | -0.244078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044318 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.042663 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.035691 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041399 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.034408 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.037483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5313 %
Double Excitation Contribution (+/-): 0.7786 % / 1.6900 %
||T1||/||T2|| : 6.2855
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 | 21 | | 0.294067 |
| 1 2 | 2 1 | 22 | | 0.895355 |
| 1 2 | 3 1 | 23 | | -0.219568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.042445 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.043462 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033312 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.036287 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034843 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.039324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031424
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655436974 7.2258115744
2 0.2720001742 7.4015012447
3 0.3620390303 9.8515831518
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.627383980304458
@@ 3 2 -106.620927503525905
@@ 3 3 -106.530888647427304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1959 %
Double Excitation Contribution : 7.8041 %
||T1||/||T2|| : 3.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.913295 |
| 3 1 | 2 4 | 17 | | 0.262962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086906 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088826 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060578 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.056609 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.089111 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090382 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060629 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.078285 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073386 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8769 %
Double Excitation Contribution : 7.1231 %
||T1||/||T2|| : 3.6109
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 | 23 | | 0.867312 |
| 1 3 | 2 1 | 24 | | -0.306795 |
| 1 3 | 3 1 | 25 | | -0.246429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.075030 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.057085 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100262 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.086594 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055484 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.056435 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.058332 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.082987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192745
Printed all double excitations greater than 0.053378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2349 %
Double Excitation Contribution : 6.7651 %
||T1||/||T2|| : 3.7124
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 | 23 | | 0.262522 |
| 1 3 | 2 1 | 24 | | 0.889775 |
| 1 3 | 3 1 | 25 | | -0.210434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.067361 |
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.056367 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.054727 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072634 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.078504 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.052035 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.054877 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.084626 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.093098 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.052020
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642665322 7.1910581424
2 0.2707390693 7.3671848346
3 0.3591004943 9.7716215212
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.628661145470176
@@ 3 2 -106.622188608430548
@@ 3 3 -106.533827183371457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution (+/-): 0.9893 % / 1.9736 %
||T1||/||T2|| : 5.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.918654 |
| 3 1 | 2 4 | 17 | | 0.285107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043608 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044569 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.035200 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043936 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040890 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045051 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037780 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037070 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035122 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039845 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5718 %
Double Excitation Contribution (+/-): 0.7541 % / 1.6741 %
||T1||/||T2|| : 6.3390
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 | 23 | | 0.868271 |
| 1 3 | 2 1 | 24 | | -0.331726 |
| 1 3 | 3 1 | 25 | | -0.244078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.037483 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044318 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.042663 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041399 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.035691 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.034408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5313 %
Double Excitation Contribution (+/-): 0.7786 % / 1.6900 %
||T1||/||T2|| : 6.2855
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 | 23 | | 0.294067 |
| 1 3 | 2 1 | 24 | | 0.895355 |
| 1 3 | 3 1 | 25 | | -0.219568 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.036287 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.039324 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.042445 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.043462 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033312 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031424
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3462899097 9.4230277796
2 0.3477550633 9.4628966396
3 0.4584173004 12.4741692886
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.546637768046438
@@ 4 2 -106.545172614355550
@@ 4 3 -106.434510377342249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9865 %
Double Excitation Contribution : 7.0135 %
||T1||/||T2|| : 3.6412
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 | 14 | | 0.651347 |
| 3 2 | 1 1 | 9 | | 0.651302 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068148 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066632 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.060224 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059094 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060221 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059089 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068152 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.192859
Printed all double excitations greater than 0.052966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2142 %
Double Excitation Contribution : 6.7858 %
||T1||/||T2|| : 3.7063
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 | 14 | | -0.652534 |
| 3 2 | 1 1 | 9 | | 0.652556 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067135 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066467 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059985 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.059215 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059988 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059216 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067133 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.066465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.193095
Printed all double excitations greater than 0.052099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5473 %
Double Excitation Contribution : 6.4527 %
||T1||/||T2|| : 3.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 15 | | 0.654729 |
| 3 2 | 2 1 | 10 | | 0.654555 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.064430 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.051917 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.070281 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059179 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.064446 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.051932 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.070297 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050804
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3439886203 9.3604065109
2 0.3472771640 9.4498923376
3 0.4539198467 12.3517873487
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.548939057399267
@@ 4 2 -106.545650513675668
@@ 4 3 -106.439007831013086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5716 %
Double Excitation Contribution (+/-): 0.7463 % / 1.6821 %
||T1||/||T2|| : 6.3388
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 | 14 | | 0.659228 |
| 2 3 | 2 1 | 15 | | 0.213561 |
| 3 2 | 1 1 | 9 | | 0.659232 |
| 3 2 | 2 1 | 10 | | 0.213562 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033488 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.033360 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033487 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.033360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4400 %
Double Excitation Contribution (+/-): 0.7798 % / 1.7802 %
||T1||/||T2|| : 6.1695
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 | 14 | | 0.666139 |
| 3 2 | 1 1 | 9 | | -0.666129 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034665 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.034069 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034665 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7904 %
Double Excitation Contribution (+/-): 0.6739 % / 1.5357 %
||T1||/||T2|| : 6.6526
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 | 14 | | -0.210703 |
| 2 3 | 2 1 | 15 | | 0.659573 |
| 3 2 | 1 1 | 9 | | -0.210660 |
| 3 2 | 2 1 | 10 | | 0.659436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 394 | 0.007125 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 658 | -0.007126 |
| 1 2 3 1 | 8 2 1 3 | 30 12 | (-) 404 | -0.006338 |
| 1 2 3 1 | 12 2 1 3 | 34 12 | (-) 408 | 0.007024 |
| 3 1 1 2 | 2 2 3 1 | 12 22 | (-) 726 | -0.007026 |
| 3 1 1 2 | 2 12 3 1 | 12 32 | (-) 1066 | -0.006340 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | -0.007172 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | 0.007548 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.010887 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.012083 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.016494 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.018083 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | 0.017494 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | -0.019296 |
| 4 1 1 1 | 2 8 3 3 | 6 32 | (+) 1720 | 0.010510 |
| 4 1 1 1 | 2 8 3 3 | 6 32 | (-) 1720 | -0.011002 |
| 4 1 1 1 | 2 8 4 3 | 8 32 | (+) 1722 | 0.017241 |
| 4 1 1 1 | 2 8 4 3 | 8 32 | (-) 1722 | -0.018206 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.026566 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (+) 1734 | 0.023450 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | -0.025662 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | 0.017903 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | -0.017580 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.007683 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.008544 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.007174 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.007550 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.007791 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.010892 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.012088 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | 0.016499 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | -0.018088 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | 0.017498 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | -0.019300 |
| 4 1 1 1 | 2 12 4 4 | 8 48 | (+) 2010 | 0.010513 |
| 4 1 1 1 | 2 12 4 4 | 8 48 | (-) 2010 | -0.011005 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.007641 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.013711 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.013133 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | 0.007789 |
| 3 1 2 1 | 2 7 1 3 | 10 31 | (+) 1706 | -0.007715 |
| 3 1 2 1 | 2 7 1 3 | 10 31 | (-) 1706 | 0.008076 |
| 3 1 2 1 | 4 7 1 3 | 12 31 | (+) 1708 | 0.009366 |
| 3 1 2 1 | 4 7 1 3 | 12 31 | (-) 1708 | -0.010675 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | 0.018046 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.006725 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.011926 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.011737 |
| 3 1 2 1 | 4 11 1 4 | 12 47 | (+) 1996 | -0.007717 |
| 3 1 2 1 | 4 11 1 4 | 12 47 | (-) 1996 | 0.008078 |
| 3 1 2 1 | 2 12 1 4 | 10 48 | (+) 2012 | 0.017244 |
| 3 1 2 1 | 2 12 1 4 | 10 48 | (-) 2012 | -0.018209 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.009617 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.010384 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.007681 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.008542 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | -0.006724 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.023780 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.011922 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | -0.010985 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.011737 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | -0.006033 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | 0.007193 |
| 2 1 3 1 | 2 7 1 3 | 15 31 | (+) 1711 | 0.008589 |
| 2 1 3 1 | 2 7 1 3 | 15 31 | (-) 1711 | -0.009396 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.029529 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.029314 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | -0.019486 |
| 2 1 3 1 | 5 8 1 3 | 18 32 | (-) 1732 | 0.016042 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.009620 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.010386 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.007195 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.007643 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.013716 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.013133 |
| 2 1 3 1 | 1 11 1 4 | 14 47 | (+) 1998 | 0.009368 |
| 2 1 3 1 | 1 11 1 4 | 14 47 | (-) 1998 | -0.010677 |
| 2 1 3 1 | 4 11 1 4 | 17 47 | (+) 2001 | 0.008591 |
| 2 1 3 1 | 4 11 1 4 | 17 47 | (-) 2001 | -0.009398 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.023787 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (-) 2017 | 0.016047 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.026572 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | -0.025669 |
| 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | -0.017583 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.018050 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.029536 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.029322 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.019489 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.010986 |
| 4 2 1 2 | 2 4 1 1 | 2 52 | (+) 2076 | -0.023456 |
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.006035 |
| 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | -0.017906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.005946
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.8929276777008681
Iter. 1: Coupled cluster CCSD energy : -106.8865555802863270
Iter. 2: Coupled cluster CCSD energy : -106.8885717352225413
Iter. 3: Coupled cluster CCSD energy : -106.8897503849733113
Iter. 4: Coupled cluster CCSD energy : -106.8896660865401742
Iter. 5: Coupled cluster CCSD energy : -106.8896286530575992
Iter. 6: Coupled cluster CCSD energy : -106.8896077668509577
Iter. 7: Coupled cluster CCSD energy : -106.8895985063507794
Iter. 8: Coupled cluster CCSD energy : -106.8896012332337335
Iter. 9: Coupled cluster CCSD energy : -106.8896033488100272
Iter. 10: Coupled cluster CCSD energy : -106.8896036932462010
Iter. 11: Coupled cluster CCSD energy : -106.8896040671697705
Iter. 12: Coupled cluster CCSD energy : -106.8896041665533687
Iter. 13: Coupled cluster CCSD energy : -106.8896041419940275
Iter. 14: Coupled cluster CCSD energy : -106.8896041156292682
Iter. 15: Coupled cluster CCSD energy : -106.8896041104664079
CCSD energy converged to within 0.10D-07 is -106.889604110466
Final 2-norm of the CC vector function: 1.77990878D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8929276777
Total CCSD energy: -106.8896041105
+--------------------------------------------+
! 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: 3130
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 0.2281484129 6.2082341213
2 0.3202831290 8.7153472803
3 0.3727053912 10.1418295981
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.661455697530471
@@ 1 2 -106.569320981427339
@@ 1 3 -106.516898719229957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3426 %
Double Excitation Contribution : 4.6574 %
||T1||/||T2|| : 4.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.857377 |
| 1 1 | 2 4 | 38 | | -0.345007 |
| 1 1 | 3 4 | 39 | | -0.276415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.059662 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.056785 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.061281 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050670 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.056785 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.061281 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5469 %
Double Excitation Contribution : 4.4531 %
||T1||/||T2|| : 4.6321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.292243 |
| 1 1 | 2 4 | 38 | | 0.871164 |
| 1 1 | 3 4 | 39 | | -0.263132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.044228 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062024 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.050255 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.061906 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.051663 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.050255 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.061906 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.051663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6809 %
Double Excitation Contribution : 4.3191 %
||T1||/||T2|| : 4.7067
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 | 49 | | -0.641149 |
| 2 2 | 2 1 | 50 | | -0.242653 |
| 3 3 | 1 1 | 54 | | 0.641137 |
| 3 3 | 2 1 | 55 | | 0.242649 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.060992 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.060079 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.041704 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.041674 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.041673 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.060989 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.060076 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.041700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2245318152 6.1098214894
2 0.3139103164 8.5419342271
3 0.3606544059 9.8139056071
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.665072295315625
@@ 1 2 -106.575693794063227
@@ 1 3 -106.528949704524919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3650 %
Double Excitation Contribution (+/-): 0.4807 % / 1.1543 %
||T1||/||T2|| : 7.7564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.860968 |
| 1 1 | 2 4 | 38 | | -0.378427 |
| 1 1 | 3 4 | 39 | | -0.275040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.029644 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.029327 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.031081 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.029327 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.031081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4270 %
Double Excitation Contribution (+/-): 0.4845 % / 1.0885 %
||T1||/||T2|| : 7.9102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.308899 |
| 1 1 | 2 4 | 38 | | 0.866495 |
| 1 1 | 3 4 | 39 | | -0.303003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.030703 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.025385 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.031400 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.025843 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.025385 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.031400 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.025843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7444 %
Double Excitation Contribution (+/-): 0.4721 % / 0.7835 %
||T1||/||T2|| : 8.8681
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 | 49 | | 0.613851 |
| 2 2 | 2 1 | 50 | | 0.300952 |
| 3 3 | 1 1 | 54 | | 0.613436 |
| 3 3 | 2 1 | 55 | | 0.300770 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.024534 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.024517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022411
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2978841960 8.1058413070
2 0.3046798708 8.2907610243
3 0.3890418823 10.5863681340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.591719914481956
@@ 2 2 -106.584924239706410
@@ 2 3 -106.500562228131784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution : 4.6325 %
||T1||/||T2|| : 4.5372
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 | 21 | | 0.839675 |
| 1 2 | 2 1 | 22 | | -0.343259 |
| 1 2 | 3 1 | 23 | | -0.254401 |
| 2 1 | 1 4 | 16 | | -0.199524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.072105 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.074414 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055788 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056133 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.057499 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.043117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3890 %
Double Excitation Contribution : 4.6110 %
||T1||/||T2|| : 4.5483
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 | 21 | | 0.198736 |
| 2 1 | 1 4 | 16 | | 0.876582 |
| 2 1 | 2 4 | 17 | | 0.344326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.058243 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.064981 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051649 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.055322 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062913 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050990 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.060401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6284 %
Double Excitation Contribution : 4.3716 %
||T1||/||T2|| : 4.6771
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 | 21 | | 0.295728 |
| 1 2 | 2 1 | 22 | | 0.873772 |
| 1 2 | 3 1 | 23 | | -0.271016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.043628 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.064808 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.078770 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057856 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.050514 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.059723 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.044998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041817
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2938383981 7.9957495455
2 0.3020360874 8.2188200187
3 0.3853844867 10.4868453349
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.595765712398475
@@ 2 2 -106.587568023098086
@@ 2 3 -106.504219623812233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5445 %
Double Excitation Contribution (+/-): 0.3481 % / 1.1074 %
||T1||/||T2|| : 8.2282
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 | 21 | | 0.846871 |
| 1 2 | 2 1 | 22 | | -0.377765 |
| 1 2 | 3 1 | 23 | | -0.256933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033295 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.036359 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027721 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028755 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.029292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4343 %
Double Excitation Contribution (+/-): 0.4443 % / 1.1214 %
||T1||/||T2|| : 7.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.889794 |
| 2 1 | 2 4 | 17 | | 0.374411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027840 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.025482 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032263 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025966 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.028239 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026403 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032058 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025918 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.030820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5762 %
Double Excitation Contribution (+/-): 0.3489 % / 1.0749 %
||T1||/||T2|| : 8.3208
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 | 21 | | 0.334637 |
| 1 2 | 2 1 | 22 | | 0.864832 |
| 1 2 | 3 1 | 23 | | -0.282492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.031957 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.036365 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.028466 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.025065 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.029887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023865
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2978841960 8.1058413070
2 0.3046798708 8.2907610243
3 0.3890418823 10.5863681340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.591719914481956
@@ 3 2 -106.584924239706410
@@ 3 3 -106.500562228131784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution : 4.6325 %
||T1||/||T2|| : 4.5372
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 | 23 | | 0.839675 |
| 1 3 | 2 1 | 24 | | -0.343259 |
| 1 3 | 3 1 | 25 | | -0.254401 |
| 3 1 | 1 4 | 16 | | -0.199524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.057499 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.043117 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.072105 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.074414 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055788 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3890 %
Double Excitation Contribution : 4.6110 %
||T1||/||T2|| : 4.5483
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 | 23 | | 0.198736 |
| 3 1 | 1 4 | 16 | | 0.876582 |
| 3 1 | 2 4 | 17 | | 0.344326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.055322 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062913 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050990 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.058243 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.064981 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051649 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.060401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6284 %
Double Excitation Contribution : 4.3716 %
||T1||/||T2|| : 4.6771
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 | 23 | | 0.295728 |
| 1 3 | 2 1 | 24 | | 0.873772 |
| 1 3 | 3 1 | 25 | | -0.271016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.043628 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.050514 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.059723 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.044998 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.064808 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.078770 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041817
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2938383981 7.9957495455
2 0.3020360874 8.2188200187
3 0.3853844867 10.4868453349
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.595765712398475
@@ 3 2 -106.587568023098086
@@ 3 3 -106.504219623812233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5445 %
Double Excitation Contribution (+/-): 0.3481 % / 1.1074 %
||T1||/||T2|| : 8.2282
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 | 23 | | 0.846871 |
| 1 3 | 2 1 | 24 | | -0.377765 |
| 1 3 | 3 1 | 25 | | -0.256933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.029292 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033295 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.036359 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027721 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4343 %
Double Excitation Contribution (+/-): 0.4443 % / 1.1214 %
||T1||/||T2|| : 7.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.889794 |
| 3 1 | 2 4 | 17 | | 0.374411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.028239 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032058 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025918 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027840 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025482 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032263 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025966 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.030820 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.026403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5762 %
Double Excitation Contribution (+/-): 0.3489 % / 1.0749 %
||T1||/||T2|| : 8.3208
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 | 23 | | 0.334637 |
| 1 3 | 2 1 | 24 | | 0.864832 |
| 1 3 | 3 1 | 25 | | -0.282492 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.025065 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.029887 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.031957 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.036365 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.028466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023865
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.3727049735 10.1418182296
2 0.3742574331 10.1840628044
3 0.4803943545 13.0721953526
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.516899137013937
@@ 4 2 -106.515346677406058
@@ 4 3 -106.409209755967538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4299 %
Double Excitation Contribution : 4.5701 %
||T1||/||T2|| : 4.5696
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 | 14 | | 0.640299 |
| 2 3 | 2 1 | 15 | | 0.242335 |
| 3 2 | 1 1 | 9 | | 0.640298 |
| 3 2 | 2 1 | 10 | | 0.242334 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.051097 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.056188 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.045429 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.045429 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.051097 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.056188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6733 %
Double Excitation Contribution : 4.3267 %
||T1||/||T2|| : 4.7024
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 | 14 | | -0.641266 |
| 2 3 | 2 1 | 15 | | -0.242167 |
| 3 2 | 1 1 | 9 | | 0.641283 |
| 3 2 | 2 1 | 10 | | 0.242174 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049597 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.055556 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.042026 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.045267 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.042027 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.045268 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049596 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.055554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4588 %
Double Excitation Contribution : 4.5412 %
||T1||/||T2|| : 4.5848
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 | 14 | | -0.251029 |
| 2 3 | 2 1 | 15 | | 0.638514 |
| 3 2 | 1 1 | 9 | | -0.251035 |
| 3 2 | 2 1 | 10 | | 0.638528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.050325 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.044221 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.056853 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.054851 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.050324 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.044220 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.056852 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.054850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042620
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.3685172594 10.0278647343
2 0.3735669213 10.1652730236
3 0.4753513548 12.9349683507
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.521086851037012
@@ 4 2 -106.516037189168543
@@ 4 3 -106.414252755648903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6374 %
Double Excitation Contribution (+/-): 0.3107 % / 1.0520 %
||T1||/||T2|| : 8.5081
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 | 14 | | 0.637561 |
| 2 3 | 2 1 | 15 | | 0.270961 |
| 3 2 | 1 1 | 9 | | 0.637563 |
| 3 2 | 2 1 | 10 | | 0.270962 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024522 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.027559 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024522 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.027559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5545 %
Double Excitation Contribution (+/-): 0.3261 % / 1.1193 %
||T1||/||T2|| : 8.2573
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 | 14 | | 0.649067 |
| 2 3 | 2 1 | 15 | | 0.249528 |
| 3 2 | 1 1 | 9 | | -0.649057 |
| 3 2 | 2 1 | 10 | | -0.249523 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025765 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028413 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025765 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6236 %
Double Excitation Contribution (+/-): 0.3168 % / 1.0596 %
||T1||/||T2|| : 8.4647
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 | 14 | | -0.283911 |
| 2 3 | 2 1 | 15 | | 0.633304 |
| 3 2 | 1 1 | 9 | | -0.283911 |
| 3 2 | 2 1 | 10 | | 0.633305 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.026510 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.026509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023464
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.8896041104664079
Iter. 1: Coupled cluster CC3 energy : -106.8934865480440237
Iter. 2: Coupled cluster CC3 energy : -106.8929981647311678
Iter. 3: Coupled cluster CC3 energy : -106.8930934557255910
Iter. 4: Coupled cluster CC3 energy : -106.8931263871535293
Iter. 5: Coupled cluster CC3 energy : -106.8931332902310771
Iter. 6: Coupled cluster CC3 energy : -106.8931320792288489
Iter. 7: Coupled cluster CC3 energy : -106.8931317757775901
Iter. 8: Coupled cluster CC3 energy : -106.8931318463269946
Iter. 9: Coupled cluster CC3 energy : -106.8931318112756657
Iter. 10: Coupled cluster CC3 energy : -106.8931318649781872
Iter. 11: Coupled cluster CC3 energy : -106.8931318651849409
CC3 energy converged to within 0.10D-07 is -106.893131865185
Final 2-norm of the CC vector function: 5.47645394D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8896041105
Total CC3 energy: -106.8931318652
+--------------------------------------------+
! 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: 3130
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= 0.372705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2249173795 6.1203132279
2 0.3188300981 8.6758082975
3 0.3738993658 10.1743192990
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.668214485729280
@@ 1 2 -106.574301767071120
@@ 1 3 -106.519232499373345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8304 %
Double Excitation Contribution : 9.1696 %
||T1||/||T2|| : 3.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.840412 |
| 1 1 | 2 4 | 38 | | -0.326296 |
| 1 1 | 3 4 | 39 | | -0.275441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.083872 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065458 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061240 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097097 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091016 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097097 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.190610
Printed all double excitations greater than 0.060563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7062 %
Double Excitation Contribution : 8.2938 %
||T1||/||T2|| : 3.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.272558 |
| 1 1 | 2 4 | 38 | | 0.859619 |
| 1 1 | 3 4 | 39 | | -0.252525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.071418 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.062501 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063835 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.084942 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.089765 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.084942 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.089765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0179 %
Double Excitation Contribution : 6.9821 %
||T1||/||T2|| : 3.6500
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 | 49 | | -0.631483 |
| 2 2 | 2 1 | 50 | | -0.240827 |
| 3 3 | 1 1 | 54 | | 0.631480 |
| 3 3 | 2 1 | 55 | | 0.240826 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083587 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.075005 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.056902 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.056902 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083587 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.075004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
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= 0.373899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224913 6.120191
2 0.318825 8.675659
3 0.373896 10.174239
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.519235458247209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8255 %
Double Excitation Contribution : 9.1745 %
||T1||/||T2|| : 3.1464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.840396 |
| 1 1 | 2 4 | 38 | | -0.326270 |
| 1 1 | 3 4 | 39 | | -0.275433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.083914 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065487 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061242 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097130 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091038 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097130 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.190605
Printed all double excitations greater than 0.060579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7024 %
Double Excitation Contribution : 8.2976 %
||T1||/||T2|| : 3.3244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.272542 |
| 1 1 | 2 4 | 38 | | 0.859607 |
| 1 1 | 3 4 | 39 | | -0.252506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.071451 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.062514 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063840 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.084969 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.089785 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.084969 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.089785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0154 %
Double Excitation Contribution : 6.9846 %
||T1||/||T2|| : 3.6493
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 | 49 | | -0.631474 |
| 2 2 | 2 1 | 50 | | -0.240818 |
| 3 3 | 1 1 | 54 | | 0.631470 |
| 3 3 | 2 1 | 55 | | 0.240818 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083602 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.075012 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.056913 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.056913 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083601 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.075012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052857
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= 0.318825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225141 6.126397
2 0.318973 8.679683
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= 0.318973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225141 6.126395
2 0.318973 8.679690
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.574159129725345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0430 %
Double Excitation Contribution : 8.9570 %
||T1||/||T2|| : 3.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.841258 |
| 1 1 | 2 4 | 38 | | -0.327142 |
| 1 1 | 3 4 | 39 | | -0.275493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081834 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.064655 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061305 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.095489 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.090018 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.095489 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.090018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8727 %
Double Excitation Contribution : 8.1273 %
||T1||/||T2|| : 3.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.273423 |
| 1 1 | 2 4 | 38 | | 0.860177 |
| 1 1 | 3 4 | 39 | | -0.252879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.070015 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.061914 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063876 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.083598 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.088885 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.083598 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.088885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057017
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225469 6.135321
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225469 6.135321
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 -106.667662943113484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3673 %
Double Excitation Contribution : 8.6327 %
||T1||/||T2|| : 3.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.842492 |
| 1 1 | 2 4 | 38 | | -0.328332 |
| 1 1 | 3 4 | 39 | | -0.275755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.078716 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.063336 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061395 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.092977 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.088430 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.092977 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.088430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058763
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.360654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230205201 6.0686970595
2 0.3142075426 8.5500221627
3 0.3634745934 9.8906468102
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.670111345070950
@@ 1 2 -106.578924322609950
@@ 1 3 -106.529657271833855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5631 %
Double Excitation Contribution (+/-): 1.1554 % / 2.2815 %
||T1||/||T2|| : 5.3006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.858935 |
| 1 1 | 2 4 | 38 | | -0.358773 |
| 1 1 | 3 4 | 39 | | -0.278914 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043018 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050073 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039473 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046412 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043018 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050073 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039473 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8451 %
Double Excitation Contribution (+/-): 1.0927 % / 2.0623 %
||T1||/||T2|| : 5.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.286545 |
| 1 1 | 2 4 | 38 | | 0.871001 |
| 1 1 | 3 4 | 39 | | -0.285830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.036153 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038395 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042877 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037759 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045598 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038395 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042877 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037759 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7883 %
Double Excitation Contribution (+/-): 0.9652 % / 1.2465 %
||T1||/||T2|| : 6.6493
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 | 49 | | 0.612466 |
| 2 2 | 2 1 | 50 | | 0.295614 |
| 3 3 | 1 1 | 54 | | 0.612144 |
| 3 3 | 2 1 | 55 | | 0.295476 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.031516 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.031811 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032836 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032825 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029744
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= 0.363475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223005 6.068273
2 0.314199 8.549791
3 0.363493 9.891160
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.529638415481259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5585 %
Double Excitation Contribution (+/-): 1.1570 % / 2.2844 %
||T1||/||T2|| : 5.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.858929 |
| 1 1 | 2 4 | 38 | | -0.358714 |
| 1 1 | 3 4 | 39 | | -0.278931 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043058 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050117 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039498 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046439 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043058 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050117 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039498 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8413 %
Double Excitation Contribution (+/-): 1.0941 % / 2.0646 %
||T1||/||T2|| : 5.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.286471 |
| 1 1 | 2 4 | 38 | | 0.871007 |
| 1 1 | 3 4 | 39 | | -0.285808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.036184 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038427 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042910 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037782 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045623 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038427 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042910 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037782 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7883 %
Double Excitation Contribution (+/-): 0.9652 % / 1.2465 %
||T1||/||T2|| : 6.6493
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 | 49 | | 0.612467 |
| 2 2 | 2 1 | 50 | | 0.295614 |
| 3 3 | 1 1 | 54 | | 0.612145 |
| 3 3 | 2 1 | 55 | | 0.295477 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.031516 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.031811 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032836 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032825 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029744
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= 0.314199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223137 6.071853
2 0.314265 8.551597
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.578866458633527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6368 %
Double Excitation Contribution (+/-): 1.1260 % / 2.2372 %
||T1||/||T2|| : 5.3603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.859070 |
| 1 1 | 2 4 | 38 | | -0.359485 |
| 1 1 | 3 4 | 39 | | -0.278794 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042292 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049369 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039022 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045961 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042292 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049369 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039022 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9068 %
Double Excitation Contribution (+/-): 1.0677 % / 2.0256 %
||T1||/||T2|| : 5.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.287460 |
| 1 1 | 2 4 | 38 | | 0.870927 |
| 1 1 | 3 4 | 39 | | -0.286228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.035723 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.037800 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042298 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037384 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045218 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.037800 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042298 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037384 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035175
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223352 6.077711
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223354 6.077770
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 -106.669777937148638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7651 %
Double Excitation Contribution (+/-): 1.0745 % / 2.1604 %
||T1||/||T2|| : 5.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.859254 |
| 1 1 | 2 4 | 38 | | -0.360607 |
| 1 1 | 3 4 | 39 | | -0.278766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041004 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048124 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.038205 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045161 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041004 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048124 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.038205 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035972
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.389042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983020416 8.1172114659
2 0.3031580540 8.2493502843
3 0.3909887148 10.6393441399
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.594829823535576
@@ 2 2 -106.589973811164597
@@ 2 3 -106.502143150394659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0279 %
Double Excitation Contribution : 7.9721 %
||T1||/||T2|| : 3.3976
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 | 21 | | 0.820608 |
| 1 2 | 2 1 | 22 | | -0.329406 |
| 1 2 | 3 1 | 23 | | -0.251951 |
| 2 1 | 1 4 | 16 | | -0.219498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100224 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094689 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086048 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.078905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191862
Printed all double excitations greater than 0.056470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3813 %
Double Excitation Contribution : 8.6187 %
||T1||/||T2|| : 3.2562
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 | 21 | | 0.219344 |
| 2 1 | 1 4 | 16 | | 0.853378 |
| 2 1 | 2 4 | 17 | | 0.330470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058741 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094845 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092816 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092377 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090934 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.071499 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066068 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.061738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191187
Printed all double excitations greater than 0.058715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6891 %
Double Excitation Contribution : 7.3109 %
||T1||/||T2|| : 3.5606
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 | 21 | | 0.284376 |
| 1 2 | 2 1 | 22 | | 0.863650 |
| 1 2 | 3 1 | 23 | | -0.260297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.055132 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.090317 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099150 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057451 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.077058 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.080426 |
| 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.063348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054077
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= 0.390989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298299 8.117140
2 0.303151 8.249155
3 0.390988 10.639322
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.502143973326497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0226 %
Double Excitation Contribution : 7.9774 %
||T1||/||T2|| : 3.3964
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 | 21 | | 0.820549 |
| 1 2 | 2 1 | 22 | | -0.329371 |
| 1 2 | 3 1 | 23 | | -0.251946 |
| 2 1 | 1 4 | 16 | | -0.219636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100259 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094710 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086083 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.078926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3749 %
Double Excitation Contribution : 8.6251 %
||T1||/||T2|| : 3.2549
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 | 21 | | 0.219422 |
| 2 1 | 1 4 | 16 | | 0.853318 |
| 2 1 | 2 4 | 17 | | 0.330459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058776 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094889 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092844 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092421 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090962 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.071549 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066102 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.061741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191180
Printed all double excitations greater than 0.058737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6846 %
Double Excitation Contribution : 7.3154 %
||T1||/||T2|| : 3.5595
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 | 21 | | 0.284355 |
| 1 2 | 2 1 | 22 | | 0.863637 |
| 1 2 | 3 1 | 23 | | -0.260288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.055156 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.090349 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099175 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057452 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.077090 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.080449 |
| 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.063385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
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= 0.303151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298392 8.119673
2 0.303381 8.255423
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= 0.303381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298393 8.119674
2 0.303381 8.255422
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.589750677527974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2448 %
Double Excitation Contribution : 7.7552 %
||T1||/||T2|| : 3.4489
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 | 21 | | 0.822011 |
| 1 2 | 2 1 | 22 | | -0.330284 |
| 1 2 | 3 1 | 23 | | -0.252293 |
| 2 1 | 1 4 | 16 | | -0.217602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.098765 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093781 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084365 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.192088
Printed all double excitations greater than 0.055696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6516 %
Double Excitation Contribution : 8.3484 %
||T1||/||T2|| : 3.3134
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 | 21 | | 0.217435 |
| 2 1 | 1 4 | 16 | | 0.855141 |
| 2 1 | 2 4 | 17 | | 0.331410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092736 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091483 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.090186 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089563 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.069236 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.064784 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.061853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057787
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298400 8.119867
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.594732218829151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2562 %
Double Excitation Contribution : 7.7438 %
||T1||/||T2|| : 3.4516
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 | 21 | | 0.822063 |
| 1 2 | 2 1 | 22 | | -0.330313 |
| 1 2 | 3 1 | 23 | | -0.252296 |
| 2 1 | 1 4 | 16 | | -0.217624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.098683 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093723 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084281 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.192100
Printed all double excitations greater than 0.055655
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.385384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2953960003 8.0381340586
2 0.3013664529 8.2005983376
3 0.3876955366 10.5497322016
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.597735864873684
@@ 2 2 -106.591765412293569
@@ 2 3 -106.505436328631433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2946 %
Double Excitation Contribution (+/-): 0.7393 % / 1.9661 %
||T1||/||T2|| : 5.9969
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 | 21 | | 0.829477 |
| 1 2 | 2 1 | 22 | | -0.358411 |
| 1 2 | 3 1 | 23 | | -0.254884 |
| 2 1 | 1 4 | 16 | | -0.226215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047050 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046481 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.037666 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043769 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.034230 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8861 %
Double Excitation Contribution (+/-): 0.9634 % / 2.1505 %
||T1||/||T2|| : 5.5780
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 | 21 | | 0.228133 |
| 2 1 | 1 4 | 16 | | 0.868160 |
| 2 1 | 2 4 | 17 | | 0.355866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046241 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038991 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046289 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042512 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046871 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040141 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046180 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.035481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4349 %
Double Excitation Contribution (+/-): 0.7206 % / 1.8444 %
||T1||/||T2|| : 6.1632
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 | 21 | | 0.319745 |
| 1 2 | 2 1 | 22 | | 0.866577 |
| 1 2 | 3 1 | 23 | | -0.272421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044991 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046582 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034139 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038493 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.033509 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032032
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= 0.387696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295415 8.038640
2 0.301358 8.200361
3 0.387713 10.550214
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.505418618939402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2945 %
Double Excitation Contribution (+/-): 0.7393 % / 1.9662 %
||T1||/||T2|| : 5.9968
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 | 21 | | 0.829377 |
| 1 2 | 2 1 | 22 | | -0.358378 |
| 1 2 | 3 1 | 23 | | -0.254854 |
| 2 1 | 1 4 | 16 | | -0.226583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047043 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046475 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.037661 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043763 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.034225 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 0.9643 % / 2.1525 %
||T1||/||T2|| : 5.5753
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 | 21 | | 0.228399 |
| 2 1 | 1 4 | 16 | | 0.868064 |
| 2 1 | 2 4 | 17 | | 0.355838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046268 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039008 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046306 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042537 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046897 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040156 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046195 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.035512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4349 %
Double Excitation Contribution (+/-): 0.7207 % / 1.8444 %
||T1||/||T2|| : 6.1632
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 | 21 | | 0.319760 |
| 1 2 | 2 1 | 22 | | 0.866571 |
| 1 2 | 3 1 | 23 | | -0.272426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044991 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046581 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034138 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038493 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.033509 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032032
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= 0.301358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295443 8.039425
2 0.301529 8.205021
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= 0.301529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295445 8.039460
2 0.301531 8.205063
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.591601332665675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3808 %
Double Excitation Contribution (+/-): 0.7103 % / 1.9089 %
||T1||/||T2|| : 6.0975
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 | 21 | | 0.831425 |
| 1 2 | 2 1 | 22 | | -0.359672 |
| 1 2 | 3 1 | 23 | | -0.255396 |
| 2 1 | 1 4 | 16 | | -0.219487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046373 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046071 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036831 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043000 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033730 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9920 %
Double Excitation Contribution (+/-): 0.9272 % / 2.0808 %
||T1||/||T2|| : 5.6784
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 | 21 | | 0.221871 |
| 2 1 | 1 4 | 16 | | 0.870175 |
| 2 1 | 2 4 | 17 | | 0.357281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045198 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038331 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045640 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.041407 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045822 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039469 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034687
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295444 8.039449
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.597687528627375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3859 %
Double Excitation Contribution (+/-): 0.7087 % / 1.9053 %
||T1||/||T2|| : 6.1036
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 | 21 | | 0.831455 |
| 1 2 | 2 1 | 22 | | -0.359689 |
| 1 2 | 3 1 | 23 | | -0.255366 |
| 2 1 | 1 4 | 16 | | -0.219503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046313 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046034 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036777 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042940 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033696 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032336
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.389042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983020416 8.1172114659
2 0.3031580540 8.2493502843
3 0.3909887148 10.6393441399
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.594829823535576
@@ 3 2 -106.589973811164597
@@ 3 3 -106.502143150394659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0279 %
Double Excitation Contribution : 7.9721 %
||T1||/||T2|| : 3.3976
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 | 23 | | 0.820608 |
| 1 3 | 2 1 | 24 | | -0.329406 |
| 1 3 | 3 1 | 25 | | -0.251951 |
| 3 1 | 1 4 | 16 | | -0.219498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.078905 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100224 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094689 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191862
Printed all double excitations greater than 0.056470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3813 %
Double Excitation Contribution : 8.6187 %
||T1||/||T2|| : 3.2562
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 | 23 | | 0.219344 |
| 3 1 | 1 4 | 16 | | 0.853378 |
| 3 1 | 2 4 | 17 | | 0.330470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092377 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090934 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058741 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094845 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092816 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.071499 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066068 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.061738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191187
Printed all double excitations greater than 0.058715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6891 %
Double Excitation Contribution : 7.3109 %
||T1||/||T2|| : 3.5606
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 | 23 | | 0.284376 |
| 1 3 | 2 1 | 24 | | 0.863650 |
| 1 3 | 3 1 | 25 | | -0.260297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.063348 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.077058 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.080426 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.055132 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.090317 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099150 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054077
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= 0.390989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298299 8.117140
2 0.303151 8.249155
3 0.390988 10.639322
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.502143973326497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0226 %
Double Excitation Contribution : 7.9774 %
||T1||/||T2|| : 3.3964
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 | 23 | | 0.820549 |
| 1 3 | 2 1 | 24 | | -0.329371 |
| 1 3 | 3 1 | 25 | | -0.251946 |
| 3 1 | 1 4 | 16 | | -0.219636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.078926 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100259 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094710 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3749 %
Double Excitation Contribution : 8.6251 %
||T1||/||T2|| : 3.2549
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 | 23 | | 0.219422 |
| 3 1 | 1 4 | 16 | | 0.853318 |
| 3 1 | 2 4 | 17 | | 0.330459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092421 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090962 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058776 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094889 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092844 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.071549 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066102 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.061741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.191180
Printed all double excitations greater than 0.058737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6846 %
Double Excitation Contribution : 7.3154 %
||T1||/||T2|| : 3.5595
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 | 23 | | 0.284355 |
| 1 3 | 2 1 | 24 | | 0.863637 |
| 1 3 | 3 1 | 25 | | -0.260288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.063385 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.077090 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.080449 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.055156 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.090349 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099175 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
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= 0.303151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298392 8.119673
2 0.303381 8.255423
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= 0.303381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298393 8.119674
2 0.303381 8.255422
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.589750677527974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2448 %
Double Excitation Contribution : 7.7552 %
||T1||/||T2|| : 3.4489
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 | 23 | | 0.822011 |
| 1 3 | 2 1 | 24 | | -0.330284 |
| 1 3 | 3 1 | 25 | | -0.252293 |
| 3 1 | 1 4 | 16 | | -0.217602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077870 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.098765 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093781 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.192088
Printed all double excitations greater than 0.055696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6516 %
Double Excitation Contribution : 8.3484 %
||T1||/||T2|| : 3.3134
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 | 23 | | 0.217435 |
| 3 1 | 1 4 | 16 | | 0.855141 |
| 3 1 | 2 4 | 17 | | 0.331410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.090186 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089563 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092736 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091483 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.069236 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.064784 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.061853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057787
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298400 8.119867
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.594732218829151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2562 %
Double Excitation Contribution : 7.7438 %
||T1||/||T2|| : 3.4516
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 | 23 | | 0.822063 |
| 1 3 | 2 1 | 24 | | -0.330313 |
| 1 3 | 3 1 | 25 | | -0.252296 |
| 3 1 | 1 4 | 16 | | -0.217624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077816 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.098683 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093723 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.192100
Printed all double excitations greater than 0.055655
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.385384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2953960003 8.0381340586
2 0.3013664529 8.2005983376
3 0.3876955366 10.5497322016
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.597735864873684
@@ 3 2 -106.591765412293569
@@ 3 3 -106.505436328631433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2946 %
Double Excitation Contribution (+/-): 0.7393 % / 1.9661 %
||T1||/||T2|| : 5.9969
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 | 23 | | 0.829477 |
| 1 3 | 2 1 | 24 | | -0.358411 |
| 1 3 | 3 1 | 25 | | -0.254884 |
| 3 1 | 1 4 | 16 | | -0.226215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039961 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047050 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046481 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043769 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.037666 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.034230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8861 %
Double Excitation Contribution (+/-): 0.9634 % / 2.1505 %
||T1||/||T2|| : 5.5780
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 | 23 | | 0.228133 |
| 3 1 | 1 4 | 16 | | 0.868160 |
| 3 1 | 2 4 | 17 | | 0.355866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046871 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046180 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046241 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038991 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046289 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.035481 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042512 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4349 %
Double Excitation Contribution (+/-): 0.7206 % / 1.8444 %
||T1||/||T2|| : 6.1632
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 | 23 | | 0.319745 |
| 1 3 | 2 1 | 24 | | 0.866577 |
| 1 3 | 3 1 | 25 | | -0.272421 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038493 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040678 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044991 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046582 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034139 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032032
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= 0.387696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295415 8.038640
2 0.301358 8.200361
3 0.387713 10.550214
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.505418618939402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2945 %
Double Excitation Contribution (+/-): 0.7393 % / 1.9662 %
||T1||/||T2|| : 5.9968
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 | 23 | | 0.829377 |
| 1 3 | 2 1 | 24 | | -0.358378 |
| 1 3 | 3 1 | 25 | | -0.254854 |
| 3 1 | 1 4 | 16 | | -0.226583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039956 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047043 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046475 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043763 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.037661 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.034225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 0.9643 % / 2.1525 %
||T1||/||T2|| : 5.5753
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 | 23 | | 0.228399 |
| 3 1 | 1 4 | 16 | | 0.868064 |
| 3 1 | 2 4 | 17 | | 0.355838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046897 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046195 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046268 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039008 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046306 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.035512 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042537 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4349 %
Double Excitation Contribution (+/-): 0.7207 % / 1.8444 %
||T1||/||T2|| : 6.1632
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 | 23 | | 0.319760 |
| 1 3 | 2 1 | 24 | | 0.866571 |
| 1 3 | 3 1 | 25 | | -0.272426 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038493 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040678 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044991 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046581 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034138 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032032
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= 0.301358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295443 8.039425
2 0.301529 8.205021
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= 0.301529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295445 8.039460
2 0.301531 8.205063
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.591601332665675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3808 %
Double Excitation Contribution (+/-): 0.7103 % / 1.9089 %
||T1||/||T2|| : 6.0975
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 | 23 | | 0.831425 |
| 1 3 | 2 1 | 24 | | -0.359672 |
| 1 3 | 3 1 | 25 | | -0.255396 |
| 3 1 | 1 4 | 16 | | -0.219487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039501 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046373 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046071 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043000 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036831 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9920 %
Double Excitation Contribution (+/-): 0.9272 % / 2.0808 %
||T1||/||T2|| : 5.6784
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 | 23 | | 0.221871 |
| 3 1 | 1 4 | 16 | | 0.870175 |
| 3 1 | 2 4 | 17 | | 0.357281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045822 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045527 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045198 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038331 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045640 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.041407 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.039469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034687
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295444 8.039449
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.597687528627375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3859 %
Double Excitation Contribution (+/-): 0.7087 % / 1.9053 %
||T1||/||T2|| : 6.1036
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 | 23 | | 0.831455 |
| 1 3 | 2 1 | 24 | | -0.359689 |
| 1 3 | 3 1 | 25 | | -0.255366 |
| 3 1 | 1 4 | 16 | | -0.219503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039461 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046313 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046034 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042940 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036777 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032336
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.480394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3738030792 10.1716992079
2 0.3755091033 10.2181224843
3 0.4814343957 13.1004963140
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.519328785949611
@@ 4 2 -106.517622761882592
@@ 4 3 -106.411697469460137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3137 %
Double Excitation Contribution : 7.6863 %
||T1||/||T2|| : 3.4656
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 | 14 | | 0.629112 |
| 2 3 | 2 1 | 15 | | 0.239842 |
| 3 2 | 1 1 | 9 | | 0.629112 |
| 3 2 | 2 1 | 10 | | 0.239842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071665 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071714 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.064246 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061807 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064246 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061807 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071665 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.192160
Printed all double excitations greater than 0.055448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5289 %
Double Excitation Contribution : 7.4711 %
||T1||/||T2|| : 3.5192
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 | 14 | | -0.630516 |
| 2 3 | 2 1 | 15 | | -0.238478 |
| 3 2 | 1 1 | 9 | | 0.630516 |
| 3 2 | 2 1 | 10 | | 0.238478 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070768 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071308 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064333 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.061896 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064333 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061896 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070768 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192384
Printed all double excitations greater than 0.054667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6685 %
Double Excitation Contribution : 7.3315 %
||T1||/||T2|| : 3.5552
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 | 14 | | -0.244649 |
| 2 3 | 2 1 | 15 | | 0.629917 |
| 3 2 | 1 1 | 9 | | -0.244651 |
| 3 2 | 2 1 | 10 | | 0.629922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.068198 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.057348 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.073075 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.067457 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.068197 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.057347 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.073074 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.067456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192529
Printed all double excitations greater than 0.054153
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= 0.481434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373803 10.171690
2 0.375509 10.218122
3 0.481433 13.100454
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.411699024768836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3135 %
Double Excitation Contribution : 7.6865 %
||T1||/||T2|| : 3.4655
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 | 14 | | 0.629111 |
| 2 3 | 2 1 | 15 | | 0.239842 |
| 3 2 | 1 1 | 9 | | 0.629111 |
| 3 2 | 2 1 | 10 | | 0.239842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071668 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071715 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.064249 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061809 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064249 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061809 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071668 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.192160
Printed all double excitations greater than 0.055449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5289 %
Double Excitation Contribution : 7.4711 %
||T1||/||T2|| : 3.5192
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 | 14 | | -0.630516 |
| 2 3 | 2 1 | 15 | | -0.238478 |
| 3 2 | 1 1 | 9 | | 0.630516 |
| 3 2 | 2 1 | 10 | | 0.238478 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070768 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071308 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064333 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.061896 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064333 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061896 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070768 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192384
Printed all double excitations greater than 0.054667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6663 %
Double Excitation Contribution : 7.3337 %
||T1||/||T2|| : 3.5547
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 | 14 | | -0.244644 |
| 2 3 | 2 1 | 15 | | 0.629909 |
| 3 2 | 1 1 | 9 | | -0.244646 |
| 3 2 | 2 1 | 10 | | 0.629914 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.068209 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.057354 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.073083 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.067461 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.068208 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.057354 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.073083 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.067460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054161
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= 0.375509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373895 10.174195
2 0.375586 10.220219
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.517545725633042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5620 %
Double Excitation Contribution : 7.4380 %
||T1||/||T2|| : 3.5277
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 | 14 | | 0.629980 |
| 2 3 | 2 1 | 15 | | 0.240093 |
| 3 2 | 1 1 | 9 | | 0.629980 |
| 3 2 | 2 1 | 10 | | 0.240093 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070274 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070818 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062710 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060828 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062710 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060828 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070274 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7818 %
Double Excitation Contribution : 7.2182 %
||T1||/||T2|| : 3.5852
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 | 14 | | -0.631356 |
| 2 3 | 2 1 | 15 | | -0.238826 |
| 3 2 | 1 1 | 9 | | 0.631356 |
| 3 2 | 2 1 | 10 | | 0.238826 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069332 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070394 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062765 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.060899 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062765 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060899 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.069332 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.070394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192647
Printed all double excitations greater than 0.053733
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373899 10.174302
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.519233117909152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5658 %
Double Excitation Contribution : 7.4342 %
||T1||/||T2|| : 3.5287
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 | 14 | | 0.629991 |
| 2 3 | 2 1 | 15 | | 0.240108 |
| 3 2 | 1 1 | 9 | | 0.629991 |
| 3 2 | 2 1 | 10 | | 0.240108 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070250 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070801 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062683 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060813 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062683 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060813 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070250 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054531
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.475351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3704590173 10.0807026545
2 0.3749381856 10.2025870238
3 0.4770375633 12.9808524184
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.522672847860321
@@ 4 2 -106.518193679568611
@@ 4 3 -106.416094301853803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4962 %
Double Excitation Contribution (+/-): 0.6500 % / 1.8538 %
||T1||/||T2|| : 6.2401
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 | 14 | | 0.634751 |
| 2 3 | 2 1 | 15 | | 0.267622 |
| 3 2 | 1 1 | 9 | | 0.634750 |
| 3 2 | 2 1 | 10 | | 0.267622 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035437 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035786 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035437 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3629 %
Double Excitation Contribution (+/-): 0.6889 % / 1.9482 %
||T1||/||T2|| : 6.0763
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 | 14 | | 0.645136 |
| 2 3 | 2 1 | 15 | | 0.248028 |
| 3 2 | 1 1 | 9 | | -0.645134 |
| 3 2 | 2 1 | 10 | | -0.248028 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036703 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036779 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036703 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5407 %
Double Excitation Contribution (+/-): 0.6678 % / 1.7915 %
||T1||/||T2|| : 6.2978
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 | 14 | | -0.274707 |
| 2 3 | 2 1 | 15 | | 0.632278 |
| 3 2 | 1 1 | 9 | | -0.275109 |
| 3 2 | 2 1 | 10 | | 0.633292 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032882 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033200 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032823 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031364
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= 0.477038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370470 10.080997
2 0.374935 10.202493
3 0.477036 12.980810
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.416095844555457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4960 %
Double Excitation Contribution (+/-): 0.6501 % / 1.8540 %
||T1||/||T2|| : 6.2398
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 | 14 | | 0.634959 |
| 2 3 | 2 1 | 15 | | 0.267696 |
| 3 2 | 1 1 | 9 | | 0.634548 |
| 3 2 | 2 1 | 10 | | 0.267532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035427 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035775 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035453 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution (+/-): 0.6895 % / 1.9493 %
||T1||/||T2|| : 6.0742
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 | 14 | | 0.645125 |
| 2 3 | 2 1 | 15 | | 0.248025 |
| 3 2 | 1 1 | 9 | | -0.645128 |
| 3 2 | 2 1 | 10 | | -0.248026 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036715 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036786 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036715 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5393 %
Double Excitation Contribution (+/-): 0.6683 % / 1.7925 %
||T1||/||T2|| : 6.2959
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 | 14 | | -0.274688 |
| 2 3 | 2 1 | 15 | | 0.632269 |
| 3 2 | 1 1 | 9 | | -0.275088 |
| 3 2 | 2 1 | 10 | | 0.633305 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032889 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033202 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032833 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031373
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= 0.374935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370489 10.081515
2 0.375016 10.204717
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.518115403484458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5906 %
Double Excitation Contribution (+/-): 0.6190 % / 1.7904 %
||T1||/||T2|| : 6.3642
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 | 14 | | 0.634970 |
| 2 3 | 2 1 | 15 | | 0.267909 |
| 3 2 | 1 1 | 9 | | 0.634963 |
| 3 2 | 2 1 | 10 | | 0.267907 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034716 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035317 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034716 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4614 %
Double Excitation Contribution (+/-): 0.6559 % / 1.8827 %
||T1||/||T2|| : 6.1961
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 | 14 | | 0.645484 |
| 2 3 | 2 1 | 15 | | 0.248080 |
| 3 2 | 1 1 | 9 | | -0.645477 |
| 3 2 | 2 1 | 10 | | -0.248078 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035984 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036303 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035985 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031866
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370499 10.081793
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.522632782404344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5944 %
Double Excitation Contribution (+/-): 0.6178 % / 1.7878 %
||T1||/||T2|| : 6.3694
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 | 14 | | 0.634987 |
| 2 3 | 2 1 | 15 | | 0.267916 |
| 3 2 | 1 1 | 9 | | 0.634980 |
| 3 2 | 2 1 | 10 | | 0.267913 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034687 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035297 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034687 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031020
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.6795241783
Total MP2 energy: -106.8891917670
Total CC2 energy: -106.8929276777
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1888968 | 5.14014 | 41458.061 | 92.20 |
| ^1A1 | 2 | 0.2795783 | 7.60771 | 61360.341 | 92.59 |
| ^1A1 | 3 | 0.3428295 | 9.32887 | 75242.378 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1886704 | 5.13398 | 41408.361 | 97.09 |
| ^3A1 | 2 | 0.2768131 | 7.53247 | 60753.463 | 97.12 |
| ^3A1 | 3 | 0.3379325 | 9.19561 | 74167.620 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2655437 | 7.22581 | 58280.105 | 92.20 |
| ^1B1 | 2 | 0.2720002 | 7.40150 | 59697.137 | 92.88 |
| ^1B1 | 3 | 0.3620390 | 9.85158 | 79458.382 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2642665 | 7.19106 | 57999.799 | 97.04 |
| ^3B1 | 2 | 0.2707391 | 7.36718 | 59420.357 | 97.57 |
| ^3B1 | 3 | 0.3591005 | 9.77162 | 78813.448 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2655437 | 7.22581 | 58280.105 | 92.20 |
| ^1B2 | 2 | 0.2720002 | 7.40150 | 59697.137 | 92.88 |
| ^1B2 | 3 | 0.3620390 | 9.85158 | 79458.382 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2642665 | 7.19106 | 57999.799 | 97.04 |
| ^3B2 | 2 | 0.2707391 | 7.36718 | 59420.357 | 97.57 |
| ^3B2 | 3 | 0.3591005 | 9.77162 | 78813.448 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3462899 | 9.42303 | 76001.850 | 92.99 |
| ^1A2 | 2 | 0.3477551 | 9.46290 | 76323.414 | 93.21 |
| ^1A2 | 3 | 0.4584173 | 12.47417 | 100610.967 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3439886 | 9.36041 | 75496.775 | 97.57 |
| ^3A2 | 2 | 0.3472772 | 9.44989 | 76218.527 | 97.44 |
| ^3A2 | 3 | 0.4539198 | 12.35179 | 99623.890 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7040308491
2 ^1A1 -106.6133493922
3 ^1A1 -106.5500981736
1 ^3A1 -106.7042573008
2 ^3A1 -106.6161145299
3 ^3A1 -106.5549951352
1 ^1B1 -106.6273839803
2 ^1B1 -106.6209275035
3 ^1B1 -106.5308886474
1 ^3B1 -106.6286611455
2 ^3B1 -106.6221886084
3 ^3B1 -106.5338271834
1 ^1B2 -106.6273839803
2 ^1B2 -106.6209275035
3 ^1B2 -106.5308886474
1 ^3B2 -106.6286611455
2 ^3B2 -106.6221886084
3 ^3B2 -106.5338271834
1 ^1A2 -106.5466377680
2 ^1A2 -106.5451726144
3 ^1A2 -106.4345103773
1 ^3A2 -106.5489390574
2 ^3A2 -106.5456505137
3 ^3A2 -106.4390078310
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8929276777
Total CCSD energy: -106.8896041105
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2281484 | 6.20823 | 50072.788 | 95.34 |
| ^1A1 | 2 | 0.3202831 | 8.71535 | 70294.021 | 95.55 |
| ^1A1 | 3 | 0.3727054 | 10.14183 | 81799.378 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2245318 | 6.10982 | 49279.037 | 98.36 |
| ^3A1 | 2 | 0.3139103 | 8.54193 | 68895.350 | 98.43 |
| ^3A1 | 3 | 0.3606544 | 9.81391 | 79154.492 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2978842 | 8.10584 | 65378.024 | 95.37 |
| ^1B1 | 2 | 0.3046799 | 8.29076 | 66869.502 | 95.39 |
| ^1B1 | 3 | 0.3890419 | 10.58637 | 85384.823 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2938384 | 7.99575 | 64490.074 | 98.54 |
| ^3B1 | 2 | 0.3020361 | 8.21882 | 66289.258 | 98.43 |
| ^3B1 | 3 | 0.3853845 | 10.48685 | 84582.117 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2978842 | 8.10584 | 65378.024 | 95.37 |
| ^1B2 | 2 | 0.3046799 | 8.29076 | 66869.502 | 95.39 |
| ^1B2 | 3 | 0.3890419 | 10.58637 | 85384.823 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2938384 | 7.99575 | 64490.074 | 98.54 |
| ^3B2 | 2 | 0.3020361 | 8.21882 | 66289.258 | 98.43 |
| ^3B2 | 3 | 0.3853845 | 10.48685 | 84582.117 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3727050 | 10.14182 | 81799.286 | 95.43 |
| ^1A2 | 2 | 0.3742574 | 10.18406 | 82140.011 | 95.67 |
| ^1A2 | 3 | 0.4803944 | 13.07220 | 105434.373 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3685173 | 10.02786 | 80880.189 | 98.64 |
| ^3A2 | 2 | 0.3735669 | 10.16527 | 81988.462 | 98.55 |
| ^3A2 | 3 | 0.4753514 | 12.93497 | 104327.562 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6614556975
2 ^1A1 -106.5693209814
3 ^1A1 -106.5168987192
1 ^3A1 -106.6650722953
2 ^3A1 -106.5756937941
3 ^3A1 -106.5289497045
1 ^1B1 -106.5917199145
2 ^1B1 -106.5849242397
3 ^1B1 -106.5005622281
1 ^3B1 -106.5957657124
2 ^3B1 -106.5875680231
3 ^3B1 -106.5042196238
1 ^1B2 -106.5917199145
2 ^1B2 -106.5849242397
3 ^1B2 -106.5005622281
1 ^3B2 -106.5957657124
2 ^3B2 -106.5875680231
3 ^3B2 -106.5042196238
1 ^1A2 -106.5168991370
2 ^1A2 -106.5153466774
3 ^1A2 -106.4092097560
1 ^3A2 -106.5210868510
2 ^3A2 -106.5160371892
3 ^3A2 -106.4142527556
Total SCF energy: -106.6795241783
Total RSTAR energy: -106.8896041105
Total CC3 energy: -106.8931318652
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2254689 | 6.13532 | 49484.708 | 91.37 |
| ^1A1 | 2 | 0.3189727 | 8.67969 | 70006.423 | 91.87 |
| ^1A1 | 3 | 0.3738964 | 10.17424 | 82060.775 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2233539 | 6.07777 | 49020.521 | 96.77 |
| ^3A1 | 2 | 0.3142654 | 8.55160 | 68973.284 | 96.91 |
| ^3A1 | 3 | 0.3634934 | 9.89116 | 79777.590 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2983996 | 8.11987 | 65491.152 | 92.26 |
| ^1B1 | 2 | 0.3033812 | 8.25542 | 66584.474 | 91.65 |
| ^1B1 | 3 | 0.3909879 | 10.63932 | 85811.923 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2954443 | 8.03945 | 64842.536 | 97.39 |
| ^3B1 | 2 | 0.3015305 | 8.20506 | 66178.302 | 96.99 |
| ^3B1 | 3 | 0.3877132 | 10.55021 | 85093.221 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2983996 | 8.11987 | 65491.152 | 92.26 |
| ^1B2 | 2 | 0.3033812 | 8.25542 | 66584.474 | 91.65 |
| ^1B2 | 3 | 0.3909879 | 10.63932 | 85811.923 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2954443 | 8.03945 | 64842.536 | 97.39 |
| ^3B2 | 2 | 0.3015305 | 8.20506 | 66178.302 | 96.99 |
| ^3B2 | 3 | 0.3877132 | 10.55021 | 85093.221 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3738987 | 10.17430 | 82061.289 | 92.57 |
| ^1A2 | 2 | 0.3755861 | 10.22022 | 82431.629 | 92.78 |
| ^1A2 | 3 | 0.4814328 | 13.10045 | 105662.294 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3704991 | 10.08179 | 81315.149 | 97.59 |
| ^3A2 | 2 | 0.3750165 | 10.20472 | 82306.599 | 97.46 |
| ^3A2 | 3 | 0.4770360 | 12.98081 | 104697.304 | 97.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6676629431
2 ^1A1 -106.5741591297
3 ^1A1 -106.5192354582
1 ^3A1 -106.6697779371
2 ^3A1 -106.5788664586
3 ^3A1 -106.5296384155
1 ^1B1 -106.5947322188
2 ^1B1 -106.5897506775
3 ^1B1 -106.5021439733
1 ^3B1 -106.5976875286
2 ^3B1 -106.5916013327
3 ^3B1 -106.5054186189
1 ^1B2 -106.5947322188
2 ^1B2 -106.5897506775
3 ^1B2 -106.5021439733
1 ^3B2 -106.5976875286
2 ^3B2 -106.5916013327
3 ^3B2 -106.5054186189
1 ^1A2 -106.5192331179
2 ^1A2 -106.5175457256
3 ^1A2 -106.4116990248
1 ^3A2 -106.5226327824
2 ^3A2 -106.5181154035
3 ^3A2 -106.4160958446
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1097.812 150.930
Date and time (Linux) : Wed Oct 9 16:42:06 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 18 seconds
Total wall time used in DALTON: 2 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 16:42:06 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink