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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:39:32 2019
Host name : nazare072.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 1.900
*******************************************************************
*********** 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 0.51242410 Isotope 1
3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.179675 0.000000 1.000000 0.000000
IC 5.179675 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 97569.64 MHz ( 3.254573 cm-1)
@ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383668 -2.703704 -1.484247 -0.632788 -0.179869
-0.104924
Huckel EWMO eigenvalues for symmetry : 2
-0.742387 -0.117613
Huckel EWMO eigenvalues for symmetry : 3
-0.742387 -0.117613
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:39:32 2019
Host name : nazare072.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 -106.459179628 1.55D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.959167
@ MULPOP Li 0.60; F -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.556742997 5.58D-01 -9.76D-02 4 1 1 0
Virial theorem: -V/T = 1.985279
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.574197562 1.58D-01 -1.75D-02 4 1 1 0
Virial theorem: -V/T = 1.976614
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.577788744 5.02D-02 -3.59D-03 4 1 1 0
Virial theorem: -V/T = 1.978707
@ MULPOP Li 0.61; F -0.61;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.578402437 1.17D-02 -6.14D-04 4 1 1 0
Virial theorem: -V/T = 1.978570
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 6 -106.578443412 2.59D-03 -4.10D-05 4 1 1 0
Virial theorem: -V/T = 1.978546
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 7 -106.578444582 5.81D-04 -1.17D-06 4 1 1 0
Virial theorem: -V/T = 1.978580
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 8 -106.578444633 7.76D-05 -5.13D-08 4 1 1 0
Virial theorem: -V/T = 1.978576
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 9 -106.578444634 8.19D-06 -1.38D-09 4 1 1 0
Virial theorem: -V/T = 1.978576
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 10 -106.578444634 1.85D-06 -9.24D-12 4 1 1 0
Virial theorem: -V/T = 1.978576
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 11 -106.578444634 4.60D-07 -5.40D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.578444634236 4.60D-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 -26.11269704 -2.48231661 -1.39637902 -0.49279104 0.01257616
0.08218569 0.15468715 0.33320606 0.37918470 0.50201558
0.78741574 1.96267350 2.46793980 4.08082202 4.14948960
8.30716800
2 B1 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228
4.02037571
3 B2 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228
4.02037571
4 A2 0.37918470 4.08082202
E(LUMO) : 0.01257616 au (symmetry 1)
- E(HOMO) : -0.49279104 au (symmetry 1)
------------------------------------------
gap : 0.50536720 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.578444634236
@ Nuclear repulsion: 14.210526315789
@ Electronic energy: -120.788970950025
@ Final gradient norm: 0.000000459545
Date and time (Linux) : Wed Oct 9 16:39:32 2019
Host name : nazare072.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 0.9360 0.3845 -0.4780 0.1368 -0.2158 0.1880
2 Li :s 0.0018 -0.0116 0.0853 -0.3396 0.0427 -0.2952 0.8087
3 Li :s -0.0002 -0.0032 0.0108 -0.0893 -0.9416 0.6479 -1.4624
4 Li :pz 0.0006 0.0002 -0.0568 0.0931 0.0741 -0.3867 -0.7723
5 Li :pz -0.0002 -0.0001 0.0164 -0.0774 0.5219 1.0253 0.3883
6 Li :dxx -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772
7 Li :dyy -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772
8 Li :dzz -0.0002 0.0034 -0.0340 0.0646 0.0112 -0.0443 0.2497
9 F :s 1.0008 -0.0043 0.0069 0.0083 -0.0067 -0.0089 -0.0190
10 F :s 0.0058 0.1838 -0.9448 0.0355 0.0112 -0.0974 -0.0509
11 F :s -0.0032 -0.0409 -0.0331 -0.0063 0.0803 0.1124 0.2342
12 F :pz -0.0005 -0.1160 0.0329 -1.0298 0.0508 -0.1090 0.0319
13 F :pz 0.0005 0.0362 0.0157 -0.0300 -0.0270 -0.0190 -0.1671
16 F :dzz -0.0006 0.0085 -0.0059 0.0125 0.0012 -0.0030 -0.0034
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4020 0.0000 0.4509 -1.6100 0.9086 -1.4225 0.0000
2 Li :s 0.7929 0.0000 1.0037 -5.3192 1.6996 -2.9233 -0.0000
3 Li :s -0.6915 0.0000 -0.5719 -0.0967 -0.0937 0.4178 0.0000
4 Li :pz 0.7956 0.0000 1.3514 -0.5304 -0.3833 -0.9943 -0.0000
5 Li :pz -0.4563 -0.0000 -0.4652 0.2235 0.0276 0.3331 0.0000
6 Li :dxx 0.2530 -0.4996 -0.2422 1.3438 -0.2842 0.5209 0.0371
7 Li :dyy 0.2530 0.4996 -0.2422 1.3438 -0.2842 0.5209 -0.0371
8 Li :dzz -0.3371 -0.0000 0.6780 1.2332 -0.7143 0.2919 0.0000
9 F :s -0.0085 0.0000 0.0598 -0.0185 -0.0910 -0.7516 0.0000
10 F :s -0.2021 -0.0000 -0.1146 0.0597 -0.4026 -3.0260 0.0000
11 F :s -0.1119 -0.0000 -1.2607 0.7903 0.6246 4.9640 -0.0000
12 F :pz 0.1728 -0.0000 -0.1320 -0.1015 -1.3522 0.1662 -0.0000
13 F :pz 0.0921 0.0000 -0.1850 -0.2952 2.2124 -0.5236 0.0000
14 F :dxx 0.0003 -0.0055 0.0199 -0.0066 -0.0419 -0.1272 -0.5010
15 F :dyy 0.0003 0.0055 0.0199 -0.0066 -0.0419 -0.1272 0.5010
16 F :dzz -0.0062 0.0000 0.0196 0.0045 0.0174 -0.1891 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262
2 Li :px 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653
3 Li :dxz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188
4 F :px -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697
5 F :px -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079
6 F :dxz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262
2 Li :py 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653
3 Li :dyz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188
4 F :py -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697
5 F :py -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079
6 F :dyz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9992 -0.0741
2 F :dxy -0.0110 1.0019
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:39:32 2019
Host name : nazare072.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 : -106.7880802790078434
Iter. 1: Coupled cluster CC2 energy : -106.7878055105541648
Iter. 2: Coupled cluster CC2 energy : -106.7909807465224645
Iter. 3: Coupled cluster CC2 energy : -106.7920861334940099
Iter. 4: Coupled cluster CC2 energy : -106.7922394951216774
Iter. 5: Coupled cluster CC2 energy : -106.7922581450383603
Iter. 6: Coupled cluster CC2 energy : -106.7923040182186440
Iter. 7: Coupled cluster CC2 energy : -106.7923162091398552
Iter. 8: Coupled cluster CC2 energy : -106.7923135952415947
Iter. 9: Coupled cluster CC2 energy : -106.7923131232300875
Iter. 10: Coupled cluster CC2 energy : -106.7923130607195787
Iter. 11: Coupled cluster CC2 energy : -106.7923126930611204
Iter. 12: Coupled cluster CC2 energy : -106.7923126111164720
Iter. 13: Coupled cluster CC2 energy : -106.7923126198015638
CC2 energy converged to within 0.10D-07 is -106.792312619802
Final 2-norm of the CC vector function: 1.90173278D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5784446342
Total MP2 energy: -106.7880802790
Total CC2 energy: -106.7923126198
+--------------------------------------------+
! 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. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1701015484 4.6286985883
2 0.2609755905 7.1015070634
3 0.3217575470 8.7554682326
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.622211071398681
@@ 1 2 -106.531337029269267
@@ 1 3 -106.470555072850047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7918 %
Double Excitation Contribution : 8.2082 %
||T1||/||T2|| : 3.3441
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 | | 0.862553 |
| 1 1 | 2 4 | 38 | | -0.286047 |
| 1 1 | 3 4 | 39 | | -0.281387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.063369 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.093874 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.075442 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.062676 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.085587 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.078309 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057410 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.085587 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.078309 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3301 %
Double Excitation Contribution : 7.6699 %
||T1||/||T2|| : 3.4696
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 | | 0.241136 |
| 1 1 | 2 4 | 38 | | 0.894605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.089324 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.068554 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.065129 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.077487 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.083599 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.060111 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.077488 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.083600 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.060111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192177
Printed all double excitations greater than 0.055389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3351 %
Double Excitation Contribution : 8.6649 %
||T1||/||T2|| : 3.2467
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 | | 0.322189 |
| 1 1 | 3 4 | 39 | | 0.890091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.070004 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.088082 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.082074 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.066416 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.088739 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.081641 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.059631 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.088738 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.081641 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.059631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058872
--------------------------
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. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702576953 4.6329475608
2 0.2584707688 7.0333473958
3 0.3207699311 8.7285938368
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.622054924526950
@@ 1 2 -106.533841851038872
@@ 1 3 -106.471542688751228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1474 %
Double Excitation Contribution (+/-): 0.9842 % / 1.8684 %
||T1||/||T2|| : 5.8357
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 | | 0.881100 |
| 1 1 | 2 4 | 38 | | -0.312856 |
| 1 1 | 3 4 | 39 | | -0.286470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038096 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037560 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.044134 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.036152 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.039993 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037560 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.044134 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.036152 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.039993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0665 %
Double Excitation Contribution (+/-): 1.0130 % / 1.9205 %
||T1||/||T2|| : 5.7523
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 | | 0.259134 |
| 1 1 | 2 4 | 38 | | 0.908251 |
| 1 1 | 3 4 | 39 | | -0.208733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043971 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.040173 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.034596 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.035827 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.039407 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037204 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.042339 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.035825 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.039409 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037205 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.042338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6577 %
Double Excitation Contribution (+/-): 1.1400 % / 2.2023 %
||T1||/||T2|| : 5.3777
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 | | 0.333977 |
| 1 1 | 3 4 | 39 | | 0.910043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.040882 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.038247 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.039996 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.045440 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.038181 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.041601 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.039996 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.045441 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.038181 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.041601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036564
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 21
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 0.2475868493 6.7371808814
2 0.2826666418 7.6917505945
3 0.3604321105 9.8078566397
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.544725770508606
@@ 2 2 -106.509645977960702
@@ 2 3 -106.431880509327527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7221 %
Double Excitation Contribution : 8.2779 %
||T1||/||T2|| : 3.3287
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 | | 0.917682 |
| 2 1 | 2 4 | 17 | | -0.258153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089636 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088332 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061424 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087377 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.086827 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061360 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.068692 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.094186 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.078877 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7154 %
Double Excitation Contribution : 7.2846 %
||T1||/||T2|| : 3.5676
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 | | 0.867460 |
| 1 2 | 2 1 | 22 | | -0.301561 |
| 1 2 | 3 1 | 23 | | -0.267010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.059038 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.066716 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.062708 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100109 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083417 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055231 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082708 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5696 %
Double Excitation Contribution : 7.4304 %
||T1||/||T2|| : 3.5296
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 | | 0.247166 |
| 2 1 | 2 4 | 17 | | 0.923613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.060222 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075068 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072513 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.063204 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.093837 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.077540 |
| 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.057353 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.083400 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.076101 |
| 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.056992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054518
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 21
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 0.2465744319 6.7096316025
2 0.2810518576 7.6478100790
3 0.3575006198 9.7280867220
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.545738187912292
@@ 2 2 -106.511260762242728
@@ 2 3 -106.434811999951989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution (+/-): 0.9823 % / 2.0895 %
||T1||/||T2|| : 5.6173
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 | | 0.936711 |
| 2 1 | 2 4 | 17 | | -0.282089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.036477 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044774 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040632 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044714 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040616 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044511 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040257 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044225 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.045775 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.040594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5575 %
Double Excitation Contribution (+/-): 0.7411 % / 1.7014 %
||T1||/||T2|| : 6.3200
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 | | 0.878286 |
| 1 2 | 2 1 | 22 | | -0.331275 |
| 1 2 | 3 1 | 23 | | -0.270320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.032292 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.031936 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044655 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041546 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035836 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041709 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033416 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2627 %
Double Excitation Contribution (+/-): 0.8696 % / 1.8677 %
||T1||/||T2|| : 5.9609
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 | | 0.271495 |
| 2 1 | 2 4 | 17 | | 0.940979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.033119 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.037913 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.035701 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.040504 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (+) 979 | 0.035924 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.038818 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.037882 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.042247 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (+) 984 | 0.034957 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.038592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033090
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 23
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 0.2475868493 6.7371808814
2 0.2826666418 7.6917505945
3 0.3604321105 9.8078566397
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.544725770508606
@@ 3 2 -106.509645977960702
@@ 3 3 -106.431880509327527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7221 %
Double Excitation Contribution : 8.2779 %
||T1||/||T2|| : 3.3287
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 | | 0.917682 |
| 3 1 | 2 4 | 17 | | -0.258153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087377 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.086827 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061360 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089636 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088332 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061424 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.068692 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.094186 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.078877 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7154 %
Double Excitation Contribution : 7.2846 %
||T1||/||T2|| : 3.5676
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 | | 0.867460 |
| 1 3 | 2 1 | 24 | | -0.301561 |
| 1 3 | 3 1 | 25 | | -0.267010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072176 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100109 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083417 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055231 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.059038 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.066716 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.062708 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5696 %
Double Excitation Contribution : 7.4304 %
||T1||/||T2|| : 3.5296
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 | | 0.247166 |
| 3 1 | 2 4 | 17 | | 0.923613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.060222 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075068 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072513 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.063204 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.083400 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.076101 |
| 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.056992 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.093837 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.077540 |
| 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.057353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054518
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 23
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 0.2465744319 6.7096316025
2 0.2810518576 7.6478100790
3 0.3575006198 9.7280867220
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.545738187912292
@@ 3 2 -106.511260762242728
@@ 3 3 -106.434811999951975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution (+/-): 0.9823 % / 2.0895 %
||T1||/||T2|| : 5.6173
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 | | 0.936711 |
| 3 1 | 2 4 | 17 | | -0.282089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044511 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044225 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036477 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044774 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040632 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044714 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.045775 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.040594 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040616 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5575 %
Double Excitation Contribution (+/-): 0.7411 % / 1.7014 %
||T1||/||T2|| : 6.3200
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 | | 0.878286 |
| 1 3 | 2 1 | 24 | | -0.331275 |
| 1 3 | 3 1 | 25 | | -0.270320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036449 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044655 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041546 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.032292 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.031936 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041709 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035836 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2627 %
Double Excitation Contribution (+/-): 0.8696 % / 1.8677 %
||T1||/||T2|| : 5.9609
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 | | 0.271495 |
| 3 1 | 2 4 | 17 | | 0.940979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.033119 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.037913 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.035701 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.042247 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.038592 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.040504 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (+) 984 | 0.035924 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.038818 |
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.037882 |
| 2 2 3 1 | 5 3 1 4 | 18 18 | (+) 2296 | -0.034957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033090
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3571635678 9.7189150684
2 0.3586420944 9.7591478234
3 0.4717434068 12.8367910914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.435149052031235
@@ 4 2 -106.433670525443318
@@ 4 3 -106.320569212986101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7397 %
Double Excitation Contribution : 7.2603 %
||T1||/||T2|| : 3.5740
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 | | 0.652077 |
| 3 2 | 1 1 | 9 | | 0.652137 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068391 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.064903 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060413 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.057548 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.054704 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060416 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.057554 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.054699 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068387 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.064895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9470 %
Double Excitation Contribution : 7.0530 %
||T1||/||T2|| : 3.6302
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 | | 0.653320 |
| 3 2 | 1 1 | 9 | | -0.653286 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067469 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.064748 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060193 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.057665 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.054902 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060189 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.057662 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.054904 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067473 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.064752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192818
Printed all double excitations greater than 0.053115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4065 %
Double Excitation Contribution : 6.5935 %
||T1||/||T2|| : 3.7638
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 | | 0.649658 |
| 3 2 | 2 1 | 10 | | 0.649507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063656 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069489 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.056348 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063668 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069501 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.056361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051356
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3549344388 9.6582573833
2 0.3581985758 9.7470790695
3 0.4669015907 12.7050385726
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.437378181008683
@@ 4 2 -106.434114044002101
@@ 4 3 -106.325411029108764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4181 %
Double Excitation Contribution (+/-): 0.8260 % / 1.7558 %
||T1||/||T2|| : 6.1426
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 | | 0.660612 |
| 2 3 | 2 1 | 15 | | -0.208197 |
| 3 2 | 1 1 | 9 | | 0.660617 |
| 3 2 | 2 1 | 10 | | -0.208199 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033702 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.032529 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033702 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.032528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2883 %
Double Excitation Contribution (+/-): 0.8609 % / 1.8508 %
||T1||/||T2|| : 5.9898
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 | | -0.667368 |
| 3 2 | 1 1 | 9 | | 0.667394 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034819 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.033202 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034818 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7056 %
Double Excitation Contribution (+/-): 0.7234 % / 1.5710 %
||T1||/||T2|| : 6.5256
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 | | 0.203372 |
| 2 3 | 2 1 | 15 | | 0.656585 |
| 3 2 | 1 1 | 9 | | 0.203429 |
| 3 2 | 2 1 | 10 | | 0.656759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 394 | 0.007080 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 658 | -0.007079 |
| 1 2 3 1 | 8 2 1 3 | 30 12 | (-) 404 | -0.006274 |
| 1 2 3 1 | 12 2 1 3 | 34 12 | (-) 408 | 0.007005 |
| 3 1 1 2 | 2 2 3 1 | 12 22 | (-) 726 | -0.007005 |
| 3 1 1 2 | 2 12 3 1 | 12 32 | (-) 1066 | -0.006274 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.006721 |
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.007038 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.015482 |
| 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.017344 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.019506 |
| 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.021422 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | -0.018441 |
| 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.020306 |
| 4 1 1 1 | 2 8 3 3 | 6 32 | (+) 1720 | 0.010985 |
| 4 1 1 1 | 2 8 3 3 | 6 32 | (-) 1720 | -0.011255 |
| 4 1 1 1 | 2 8 4 3 | 8 32 | (+) 1722 | 0.016300 |
| 4 1 1 1 | 2 8 4 3 | 8 32 | (-) 1722 | -0.017211 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | -0.026297 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (+) 1734 | 0.022492 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | -0.024468 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | 0.017779 |
| 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | -0.017395 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.008074 |
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.009022 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.006720 |
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.007037 |
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.007511 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.015478 |
| 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.017339 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | 0.019500 |
| 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | -0.021416 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | -0.018435 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.020299 |
| 4 1 1 1 | 2 12 4 4 | 8 48 | (+) 2010 | 0.010982 |
| 4 1 1 1 | 2 12 4 4 | 8 48 | (-) 2010 | -0.011252 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.006999 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.013295 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.012422 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.007512 |
| 3 1 2 1 | 2 7 1 3 | 10 31 | (+) 1706 | 0.007839 |
| 3 1 2 1 | 2 7 1 3 | 10 31 | (-) 1706 | -0.008220 |
| 3 1 2 1 | 4 7 1 3 | 12 31 | (+) 1708 | 0.009158 |
| 3 1 2 1 | 4 7 1 3 | 12 31 | (-) 1708 | -0.010497 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | 0.016930 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.006152 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.011557 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.011104 |
| 3 1 2 1 | 4 11 1 4 | 12 47 | (+) 1996 | 0.007837 |
| 3 1 2 1 | 4 11 1 4 | 12 47 | (-) 1996 | -0.008218 |
| 3 1 2 1 | 2 12 1 4 | 10 48 | (+) 2012 | 0.016295 |
| 3 1 2 1 | 2 12 1 4 | 10 48 | (-) 2012 | -0.017206 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.007281 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.007492 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.011120 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.011999 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.008076 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.009024 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.006146 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.022620 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.011558 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.010366 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.011112 |
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.006936 |
| 2 1 3 1 | 2 7 1 3 | 15 31 | (+) 1711 | 0.008423 |
| 2 1 3 1 | 2 7 1 3 | 15 31 | (-) 1711 | -0.008996 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.029264 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028043 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | -0.019270 |
| 2 1 3 1 | 5 8 1 3 | 18 32 | (-) 1732 | 0.015044 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.007265 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.007474 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.011124 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.012003 |
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.006936 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.007006 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.013295 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.012412 |
| 2 1 3 1 | 1 11 1 4 | 14 47 | (+) 1998 | 0.009155 |
| 2 1 3 1 | 1 11 1 4 | 14 47 | (-) 1998 | -0.010495 |
| 2 1 3 1 | 4 11 1 4 | 17 47 | (+) 2001 | 0.008421 |
| 2 1 3 1 | 4 11 1 4 | 17 47 | (-) 2001 | -0.008994 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.022616 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (-) 2017 | 0.015039 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.026288 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | -0.024462 |
| 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | -0.017390 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.016925 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.029252 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028035 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.019263 |
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.010357 |
| 4 2 1 2 | 2 4 1 1 | 2 52 | (+) 2076 | -0.022488 |
| 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | -0.017774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.006059
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 : -106.7923126198015638
Iter. 1: Coupled cluster CCSD energy : -106.7854206142831828
Iter. 2: Coupled cluster CCSD energy : -106.7874806101884673
Iter. 3: Coupled cluster CCSD energy : -106.7887496787868145
Iter. 4: Coupled cluster CCSD energy : -106.7886146337154116
Iter. 5: Coupled cluster CCSD energy : -106.7885450628719610
Iter. 6: Coupled cluster CCSD energy : -106.7885169650242432
Iter. 7: Coupled cluster CCSD energy : -106.7885058272640464
Iter. 8: Coupled cluster CCSD energy : -106.7885115278870813
Iter. 9: Coupled cluster CCSD energy : -106.7885141178088446
Iter. 10: Coupled cluster CCSD energy : -106.7885144896529681
Iter. 11: Coupled cluster CCSD energy : -106.7885149766806450
Iter. 12: Coupled cluster CCSD energy : -106.7885151120808587
Iter. 13: Coupled cluster CCSD energy : -106.7885150792910309
Iter. 14: Coupled cluster CCSD energy : -106.7885150453991088
Iter. 15: Coupled cluster CCSD energy : -106.7885150365526243
CCSD energy converged to within 0.10D-07 is -106.788515036553
Final 2-norm of the CC vector function: 1.95752499D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7923126198
Total CCSD energy: -106.7885150366
+--------------------------------------------+
! 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 0.2098064756 5.7091246162
2 0.3027489145 8.2382170319
3 0.3689191951 10.0388019602
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.578708560991529
@@ 1 2 -106.485766122042563
@@ 1 3 -106.419595841456868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2480 %
Double Excitation Contribution : 4.7520 %
||T1||/||T2|| : 4.4770
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 | | 0.851295 |
| 1 1 | 2 4 | 38 | | -0.335953 |
| 1 1 | 3 4 | 39 | | -0.301992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.050838 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.057425 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.056268 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.058771 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050731 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.056268 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.058771 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4882 %
Double Excitation Contribution : 4.5118 %
||T1||/||T2|| : 4.6004
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 | | 0.283356 |
| 1 1 | 2 4 | 38 | | 0.877572 |
| 1 1 | 3 4 | 39 | | -0.250495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.046190 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.047147 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060856 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.050770 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.060745 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052345 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.050770 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.060745 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3235 %
Double Excitation Contribution : 4.6765 %
||T1||/||T2|| : 4.5148
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 | | 0.375005 |
| 1 1 | 3 4 | 39 | | 0.885852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.045343 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.048205 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.060826 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.058826 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.061223 |
| 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.052742 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.058826 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.061223 |
| 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.052742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043250
--------------------------
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 0.2045281409 5.5654938231
2 0.2959497622 8.0532026858
3 0.3659279194 9.9574052079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.583986895675821
@@ 1 2 -106.492565274362562
@@ 1 3 -106.422587117153796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3777 %
Double Excitation Contribution (+/-): 0.4678 % / 1.1544 %
||T1||/||T2|| : 7.7872
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 | | 0.853865 |
| 1 1 | 2 4 | 38 | | -0.375925 |
| 1 1 | 3 4 | 39 | | -0.301943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.028408 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.029341 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.029925 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025608 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.029341 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.029925 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4147 %
Double Excitation Contribution (+/-): 0.4758 % / 1.1095 %
||T1||/||T2|| : 7.8791
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 | | 0.304461 |
| 1 1 | 2 4 | 38 | | 0.871352 |
| 1 1 | 3 4 | 39 | | -0.293882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.030125 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.025704 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.030889 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026171 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.025704 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.030889 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3469 %
Double Excitation Contribution (+/-): 0.5139 % / 1.1393 %
||T1||/||T2|| : 7.7130
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 | | 0.384637 |
| 1 1 | 3 4 | 39 | | 0.844126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.028317 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.028586 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.029145 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.028586 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.029145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025715
*******************************************************************************
--------------------------
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 0.2871865129 7.8147425424
2 0.3090353138 8.4092786595
3 0.3937248268 10.7137975362
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.501328523655047
@@ 2 2 -106.479479722707978
@@ 2 3 -106.394790209711871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3273 %
Double Excitation Contribution : 4.6727 %
||T1||/||T2|| : 4.5167
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 | | 0.897012 |
| 2 1 | 2 4 | 17 | | -0.353990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.059609 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.064692 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053415 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.056890 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062710 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.052749 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.046482 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.045822 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.060270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3336 %
Double Excitation Contribution : 4.6664 %
||T1||/||T2|| : 4.5199
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 | | 0.853591 |
| 1 2 | 2 1 | 22 | | -0.351009 |
| 1 2 | 3 1 | 23 | | -0.280612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.073985 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.073215 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056388 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.057275 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.056338 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.043584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3785 %
Double Excitation Contribution : 4.6215 %
||T1||/||T2|| : 4.5429
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 | | 0.363749 |
| 2 1 | 2 4 | 17 | | 0.896043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.047430 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.057738 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.070105 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.062727 |
| 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.051560 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.058934 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.059776 |
| 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.050204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042995
*******************************************************************************
--------------------------
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 0.2846507058 7.7457397222
2 0.3043846713 8.2827282394
3 0.3901244578 10.6158265115
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.503864330714876
@@ 2 2 -106.484130365213232
@@ 2 3 -106.398390578729519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution (+/-): 0.4373 % / 1.1521 %
||T1||/||T2|| : 7.8689
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 | | 0.900665 |
| 2 1 | 2 4 | 17 | | -0.381813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028391 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.031809 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026581 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028698 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025966 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.031591 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026513 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.3445 % / 1.0941 %
||T1||/||T2|| : 8.2772
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 | | 0.851515 |
| 1 2 | 2 1 | 22 | | -0.384965 |
| 1 2 | 3 1 | 23 | | -0.282093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.033468 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.035208 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027627 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.029073 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.028429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4168 %
Double Excitation Contribution (+/-): 0.4407 % / 1.1425 %
||T1||/||T2|| : 7.8844
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 | | 0.395073 |
| 2 1 | 2 4 | 17 | | 0.899800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.029031 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.026929 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.030339 |
| 1 1 2 1 | 8 5 1 3 | 28 29 | (-) 980 | -0.025374 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.029925 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.030248 |
| 4 1 3 1 | 1 5 1 3 | 33 29 | (-) 985 | -0.025323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025165
*******************************************************************************
--------------------------
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 0.2871865129 7.8147425424
2 0.3090353138 8.4092786595
3 0.3937248268 10.7137975362
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.501328523655047
@@ 3 2 -106.479479722707993
@@ 3 3 -106.394790209711871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3273 %
Double Excitation Contribution : 4.6727 %
||T1||/||T2|| : 4.5167
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 | | 0.897012 |
| 3 1 | 2 4 | 17 | | -0.353990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.056890 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062710 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.052749 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.059609 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.064692 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053415 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.046482 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.045822 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.060270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3336 %
Double Excitation Contribution : 4.6664 %
||T1||/||T2|| : 4.5199
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 | | 0.853591 |
| 1 3 | 2 1 | 24 | | -0.351009 |
| 1 3 | 3 1 | 25 | | -0.280612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.056338 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.043584 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.073985 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.073215 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056388 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.057275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3785 %
Double Excitation Contribution : 4.6215 %
||T1||/||T2|| : 4.5429
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 | | 0.363749 |
| 3 1 | 2 4 | 17 | | 0.896043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.047430 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.057738 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.058934 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.059776 |
| 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.050204 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.070105 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.062727 |
| 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.051560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042995
*******************************************************************************
--------------------------
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 0.2846507058 7.7457397222
2 0.3043846713 8.2827282394
3 0.3901244578 10.6158265115
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.503864330714876
@@ 3 2 -106.484130365213232
@@ 3 3 -106.398390578729519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution (+/-): 0.4373 % / 1.1521 %
||T1||/||T2|| : 7.8689
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 | | 0.900665 |
| 3 1 | 2 4 | 17 | | -0.381813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028698 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.031591 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026513 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028391 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.031809 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026581 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.030403 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.025966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.3445 % / 1.0941 %
||T1||/||T2|| : 8.2772
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 | | 0.851515 |
| 1 3 | 2 1 | 24 | | -0.384965 |
| 1 3 | 3 1 | 25 | | -0.282093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.028429 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.033468 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.035208 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027627 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.029073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4168 %
Double Excitation Contribution (+/-): 0.4407 % / 1.1425 %
||T1||/||T2|| : 7.8844
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 | | 0.395073 |
| 3 1 | 2 4 | 17 | | 0.899800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.029031 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.029925 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.030248 |
| 1 1 3 1 | 6 5 1 3 | 28 29 | (-) 980 | -0.025323 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.026929 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.030339 |
| 1 1 3 1 | 11 5 1 3 | 33 29 | (-) 985 | -0.025374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025165
*******************************************************************************
--------------------------
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 0.3851741013 10.4811204579
2 0.3867597033 10.5242668837
3 0.4943071557 13.4507819326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.403340935265348
@@ 4 2 -106.401755333241724
@@ 4 3 -106.294207880810617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4570 %
Double Excitation Contribution : 4.5430 %
||T1||/||T2|| : 4.5839
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 | | 0.641865 |
| 2 3 | 2 1 | 15 | | -0.238800 |
| 3 2 | 1 1 | 9 | | 0.641865 |
| 3 2 | 2 1 | 10 | | -0.238800 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.051264 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.054501 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.044080 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.044080 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.051264 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.054501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6874 %
Double Excitation Contribution : 4.3126 %
||T1||/||T2|| : 4.7104
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 | | 0.642860 |
| 2 3 | 2 1 | 15 | | -0.238522 |
| 3 2 | 1 1 | 9 | | -0.642861 |
| 3 2 | 2 1 | 10 | | 0.238522 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049857 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.053908 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.042136 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.043928 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.042136 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.043928 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049857 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.053908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4800 %
Double Excitation Contribution : 4.5200 %
||T1||/||T2|| : 4.5961
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 | | 0.246264 |
| 2 3 | 2 1 | 15 | | 0.637862 |
| 3 2 | 1 1 | 9 | | 0.246266 |
| 3 2 | 2 1 | 10 | | 0.637868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.050356 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.056913 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.052671 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.050355 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.056912 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.052671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042521
*******************************************************************************
--------------------------
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 0.3810023340 10.3676008945
2 0.3860772348 10.5056959712
3 0.4888517201 13.3023319767
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.407512702584199
@@ 4 2 -106.402437801741186
@@ 4 3 -106.299663316475943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6211 %
Double Excitation Contribution (+/-): 0.3272 % / 1.0517 %
||T1||/||T2|| : 8.4571
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 | | 0.638887 |
| 2 3 | 2 1 | 15 | | -0.268174 |
| 3 2 | 1 1 | 9 | | 0.638887 |
| 3 2 | 2 1 | 10 | | -0.268173 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024647 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.026732 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024647 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.026732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5416 %
Double Excitation Contribution (+/-): 0.3423 % / 1.1161 %
||T1||/||T2|| : 8.2200
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 | | -0.650549 |
| 2 3 | 2 1 | 15 | | 0.245959 |
| 3 2 | 1 1 | 9 | | 0.650548 |
| 3 2 | 2 1 | 10 | | -0.245958 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025850 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.027557 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025850 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.027557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6203 %
Double Excitation Contribution (+/-): 0.3272 % / 1.0525 %
||T1||/||T2|| : 8.4545
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 | | 0.280058 |
| 2 3 | 2 1 | 15 | | 0.632949 |
| 3 2 | 1 1 | 9 | | 0.280058 |
| 3 2 | 2 1 | 10 | | 0.632949 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.025498 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.025498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023492
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 : -106.7885150365526243
Iter. 1: Coupled cluster CC3 energy : -106.7926556450833857
Iter. 2: Coupled cluster CC3 energy : -106.7921129626731300
Iter. 3: Coupled cluster CC3 energy : -106.7922197822484236
Iter. 4: Coupled cluster CC3 energy : -106.7922608528934774
Iter. 5: Coupled cluster CC3 energy : -106.7922710100560266
Iter. 6: Coupled cluster CC3 energy : -106.7922692766070298
Iter. 7: Coupled cluster CC3 energy : -106.7922688679507672
Iter. 8: Coupled cluster CC3 energy : -106.7922690608395300
Iter. 9: Coupled cluster CC3 energy : -106.7922690112192328
Iter. 10: Coupled cluster CC3 energy : -106.7922690774825440
Iter. 11: Coupled cluster CC3 energy : -106.7922690756849136
CC3 energy converged to within 0.10D-07 is -106.792269075685
Final 2-norm of the CC vector function: 6.07158811D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7885150366
Total CC3 energy: -106.7922690757
+--------------------------------------------+
! 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= 0.368919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2059438341 5.6040167948
2 0.3007404403 8.1835636678
3 0.3654003495 9.9430493006
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.586325241605380
@@ 1 2 -106.491528635408699
@@ 1 3 -106.426868726188218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3529 %
Double Excitation Contribution : 9.6471 %
||T1||/||T2|| : 3.0604
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 | | 0.833101 |
| 1 1 | 2 4 | 38 | | -0.315928 |
| 1 1 | 3 4 | 39 | | -0.299318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.102950 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067070 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095956 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.087221 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095956 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.087221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190108
Printed all double excitations greater than 0.062120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4470 %
Double Excitation Contribution : 8.5530 %
||T1||/||T2|| : 3.2698
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 | | 0.263111 |
| 1 1 | 2 4 | 38 | | 0.864617 |
| 1 1 | 3 4 | 39 | | -0.240427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.085753 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.067258 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062600 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.085435 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.088089 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.085435 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.088089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191256
Printed all double excitations greater than 0.058491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7823 %
Double Excitation Contribution : 9.2177 %
||T1||/||T2|| : 3.1383
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 | | 0.364322 |
| 1 1 | 3 4 | 39 | | 0.865453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.085136 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.073688 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062159 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.096169 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.088288 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.096169 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.088288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060721
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= 0.365400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205962 5.604499
2 0.300755 8.183949
3 0.365417 9.943508
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.426851862222492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3694 %
Double Excitation Contribution : 9.6306 %
||T1||/||T2|| : 3.0633
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 | | 0.833165 |
| 1 1 | 2 4 | 38 | | -0.315998 |
| 1 1 | 3 4 | 39 | | -0.299330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.102780 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067012 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095847 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.087155 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095847 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.087155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190126
Printed all double excitations greater than 0.062066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4590 %
Double Excitation Contribution : 8.5410 %
||T1||/||T2|| : 3.2723
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 | | 0.263156 |
| 1 1 | 2 4 | 38 | | 0.864665 |
| 1 1 | 3 4 | 39 | | -0.240467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.085643 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.067223 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062593 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.085357 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.088031 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.085357 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.088031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191268
Printed all double excitations greater than 0.058450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7958 %
Double Excitation Contribution : 9.2042 %
||T1||/||T2|| : 3.1408
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 | | 0.364368 |
| 1 1 | 3 4 | 39 | | 0.865511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.085036 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.073618 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062153 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.096089 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.088234 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.096089 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.088234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190574
Printed all double excitations greater than 0.060677
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= 0.300755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206281 5.613186
2 0.300962 8.189602
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= 0.300962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206280 5.613175
2 0.300963 8.189608
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 -106.491306511437841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6538 %
Double Excitation Contribution : 9.3462 %
||T1||/||T2|| : 3.1144
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 | | 0.834270 |
| 1 1 | 2 4 | 38 | | -0.317113 |
| 1 1 | 3 4 | 39 | | -0.299538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.099746 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.066098 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093963 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.086015 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093963 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.086015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190425
Printed all double excitations greater than 0.061143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6710 %
Double Excitation Contribution : 8.3290 %
||T1||/||T2|| : 3.3176
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 | | 0.264190 |
| 1 1 | 2 4 | 38 | | 0.865388 |
| 1 1 | 3 4 | 39 | | -0.240955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.083553 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.066430 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062648 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.083743 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.086996 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.083743 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.086996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191490
Printed all double excitations greater than 0.057720
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206672 5.623836
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206672 5.623823
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 -106.585597361678623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0128 %
Double Excitation Contribution : 8.9872 %
||T1||/||T2|| : 3.1823
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 | | 0.835612 |
| 1 1 | 2 4 | 38 | | -0.318405 |
| 1 1 | 3 4 | 39 | | -0.299977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.095892 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.064815 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091505 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.084500 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091505 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.084500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190801
Printed all double excitations greater than 0.059957
--------------------------
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= 0.365928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035101782 5.5377936487
2 0.2960203020 8.0551221719
3 0.3634069937 9.8888073313
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.588758897518602
@@ 1 2 -106.496248773675148
@@ 1 3 -106.428862081943066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6159 %
Double Excitation Contribution (+/-): 1.0975 % / 2.2866 %
||T1||/||T2|| : 5.3432
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 | | 0.852731 |
| 1 1 | 2 4 | 38 | | -0.355042 |
| 1 1 | 3 4 | 39 | | -0.304551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038872 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042196 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049706 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037702 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.044557 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042196 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049706 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037702 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7674 %
Double Excitation Contribution (+/-): 1.0654 % / 2.1672 %
||T1||/||T2|| : 5.4713
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 | | 0.280435 |
| 1 1 | 2 4 | 38 | | 0.876618 |
| 1 1 | 3 4 | 39 | | -0.273387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043104 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.039539 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038546 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.043266 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037135 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.044871 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038546 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.043266 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037135 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.044871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4534 %
Double Excitation Contribution (+/-): 1.1964 % / 2.3501 %
||T1||/||T2|| : 5.2150
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 | | 0.382566 |
| 1 1 | 3 4 | 39 | | 0.867411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.039798 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.042036 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048524 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.038123 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.044009 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.042035 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048525 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.038123 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.044009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037665
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= 0.363407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203520 5.538055
2 0.296030 8.055394
3 0.363421 9.889195
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.428847826131801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6198 %
Double Excitation Contribution (+/-): 1.0962 % / 2.2840 %
||T1||/||T2|| : 5.3464
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 | | 0.852727 |
| 1 1 | 2 4 | 38 | | -0.355106 |
| 1 1 | 3 4 | 39 | | -0.304548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038840 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042160 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049668 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037679 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.044533 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042160 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049668 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037679 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.044533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7710 %
Double Excitation Contribution (+/-): 1.0641 % / 2.1649 %
||T1||/||T2|| : 5.4745
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 | | 0.280500 |
| 1 1 | 2 4 | 38 | | 0.876604 |
| 1 1 | 3 4 | 39 | | -0.273440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043051 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.039509 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038517 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.043237 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037115 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.044850 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038517 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.043237 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037115 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.035939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4575 %
Double Excitation Contribution (+/-): 1.1950 % / 2.3475 %
||T1||/||T2|| : 5.2181
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 | | 0.382603 |
| 1 1 | 3 4 | 39 | | 0.867413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.039759 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.042006 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048492 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.038102 |
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.043988 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.042006 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048492 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.038102 |
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.043988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037643
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= 0.296030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203673 5.542216
2 0.296153 8.058720
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= 0.296153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203674 5.542250
2 0.296154 8.058753
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.496115343014111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7221 %
Double Excitation Contribution (+/-): 1.0575 % / 2.2205 %
||T1||/||T2|| : 5.4320
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 | | 0.852865 |
| 1 1 | 2 4 | 38 | | -0.356203 |
| 1 1 | 3 4 | 39 | | -0.304407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038107 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.041157 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048685 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037065 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.043917 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.041157 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048685 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037065 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.043917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8654 %
Double Excitation Contribution (+/-): 1.0293 % / 2.1053 %
||T1||/||T2|| : 5.5589
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 | | 0.281898 |
| 1 1 | 2 4 | 38 | | 0.876423 |
| 1 1 | 3 4 | 39 | | -0.274259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.041643 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.038818 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037665 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042404 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.036579 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.044307 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037665 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042404 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.036579 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.044307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035410
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203871 5.547610
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203873 5.547662
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 -106.588396228105225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8441 %
Double Excitation Contribution (+/-): 1.0110 % / 2.1448 %
||T1||/||T2|| : 5.5396
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 | | 0.852963 |
| 1 1 | 2 4 | 38 | | -0.357379 |
| 1 1 | 3 4 | 39 | | -0.304505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.037208 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.039936 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047490 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.036298 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.043162 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.039936 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047490 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.036298 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.043162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035529
*******************************************************************************
--------------------------
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= 0.393725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853564721 7.7649446001
2 0.3091936189 8.4135863581
3 0.3922821073 10.6745391411
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.506912603549097
@@ 2 2 -106.483075456823343
@@ 2 3 -106.399986968361048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9569 %
Double Excitation Contribution : 9.0431 %
||T1||/||T2|| : 3.1715
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 | | 0.880084 |
| 2 1 | 2 4 | 17 | | -0.341222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.098024 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093425 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095692 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091572 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.060215 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.088601 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072645 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8342 %
Double Excitation Contribution : 8.1658 %
||T1||/||T2|| : 3.3535
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 | | 0.841072 |
| 1 2 | 2 1 | 22 | | -0.338355 |
| 1 2 | 3 1 | 23 | | -0.279331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.070119 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057376 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.103050 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093681 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087905 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5314 %
Double Excitation Contribution : 8.4686 %
||T1||/||T2|| : 3.2876
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 | | 0.342103 |
| 2 1 | 2 4 | 17 | | 0.885205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075123 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070439 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059559 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.101906 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.085949 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.091176 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.083116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191344
Printed all double excitations greater than 0.058202
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= 0.392282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285363 7.765132
2 0.309195 8.413619
3 0.392286 10.674639
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.399983315211642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9623 %
Double Excitation Contribution : 9.0377 %
||T1||/||T2|| : 3.1725
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 | | 0.880107 |
| 2 1 | 2 4 | 17 | | -0.341239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.097988 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093400 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095656 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091546 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.060173 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.088552 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072615 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8342 %
Double Excitation Contribution : 8.1658 %
||T1||/||T2|| : 3.3535
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 | | 0.841070 |
| 1 2 | 2 1 | 22 | | -0.338354 |
| 1 2 | 3 1 | 23 | | -0.279330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.070119 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057376 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.103050 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093681 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087905 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5358 %
Double Excitation Contribution : 8.4642 %
||T1||/||T2|| : 3.2885
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 | | 0.342134 |
| 2 1 | 2 4 | 17 | | 0.885218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075090 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070416 |
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059555 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.101877 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.085932 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.091150 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.083100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058187
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= 0.309195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285621 7.772151
2 0.309308 8.416696
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= 0.309308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285621 7.772147
2 0.309308 8.416695
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 -106.482961228707367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
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 | | 0.881326 |
| 2 1 | 2 4 | 17 | | -0.342032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095778 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092015 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093378 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090130 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.085628 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.071200 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0652 %
Double Excitation Contribution : 7.9348 %
||T1||/||T2|| : 3.4063
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 | | 0.841915 |
| 1 2 | 2 1 | 22 | | -0.339080 |
| 1 2 | 3 1 | 23 | | -0.279590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.067529 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101523 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.092732 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086175 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.076652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191901
Printed all double excitations greater than 0.056338
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285688 7.773961
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.506581272205636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.881690 |
| 2 1 | 2 4 | 17 | | -0.342209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095187 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091647 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.092772 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089757 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.084883 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070842 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.062231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
*******************************************************************************
--------------------------
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= 0.390124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834772312 7.7138078522
2 0.3060888637 8.3291016725
3 0.3890865393 10.5875833130
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.508791844513297
@@ 2 2 -106.486180211987900
@@ 2 3 -106.403182536339884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7414 %
Double Excitation Contribution (+/-): 0.9557 % / 2.3029 %
||T1||/||T2|| : 5.4487
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 | | 0.896569 |
| 2 1 | 2 4 | 17 | | -0.371383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048053 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039164 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046676 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043998 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048612 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040417 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046561 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.044534 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2881 %
Double Excitation Contribution (+/-): 0.7356 % / 1.9763 %
||T1||/||T2|| : 5.9895
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 | | 0.850975 |
| 1 2 | 2 1 | 22 | | -0.370986 |
| 1 2 | 3 1 | 23 | | -0.283662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.034097 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048047 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.045835 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.038236 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044763 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033582 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 0.9495 % / 2.1674 %
||T1||/||T2|| : 5.5752
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 | | 0.373787 |
| 2 1 | 2 4 | 17 | | 0.900101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.041932 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.042780 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.042066 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.041171 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.046387 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (+) 984 | 0.035870 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.042256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
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= 0.389087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283467 7.713527
2 0.306090 8.329140
3 0.389077 10.587315
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.403192394392832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7414 %
Double Excitation Contribution (+/-): 0.9557 % / 2.3029 %
||T1||/||T2|| : 5.4487
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 | | 0.896572 |
| 2 1 | 2 4 | 17 | | -0.371368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048054 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039164 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046676 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043998 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048612 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040417 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046561 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.044534 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2892 %
Double Excitation Contribution (+/-): 0.7353 % / 1.9755 %
||T1||/||T2|| : 5.9908
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 | | 0.850975 |
| 1 2 | 2 1 | 22 | | -0.370977 |
| 1 2 | 3 1 | 23 | | -0.283692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.034086 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048032 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.045823 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.038224 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044750 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033575 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 0.9495 % / 2.1674 %
||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 | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.373763 |
| 2 1 | 2 4 | 17 | | 0.900109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.041930 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.042782 |
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.042067 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.041171 |
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.046388 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (+) 984 | 0.035871 |
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.042256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
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= 0.306090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283699 7.719850
2 0.306125 8.330091
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.486143853529398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8613 %
Double Excitation Contribution (+/-): 0.9186 % / 2.2201 %
||T1||/||T2|| : 5.5552
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 | | 0.896909 |
| 2 1 | 2 4 | 17 | | -0.372013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046875 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038413 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045919 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042755 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047419 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039649 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045800 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.042952 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3779 %
Double Excitation Contribution (+/-): 0.7067 % / 1.9154 %
||T1||/||T2|| : 6.0940
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 | | 0.851035 |
| 1 2 | 2 1 | 22 | | -0.371781 |
| 1 2 | 3 1 | 23 | | -0.283826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.032758 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047238 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.045316 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.037319 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043884 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033020 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.038848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032386
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283751 7.721251
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.508518313653695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8900 %
Double Excitation Contribution (+/-): 0.9097 % / 2.2003 %
||T1||/||T2|| : 5.5816
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 | | 0.897057 |
| 2 1 | 2 4 | 17 | | -0.372061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046588 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038230 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045738 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042450 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047124 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039464 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045613 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.042584 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035270
*******************************************************************************
--------------------------
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= 0.393725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853564721 7.7649446001
2 0.3091936189 8.4135863581
3 0.3922821073 10.6745391411
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.506912603549097
@@ 3 2 -106.483075456823343
@@ 3 3 -106.399986968361063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9569 %
Double Excitation Contribution : 9.0431 %
||T1||/||T2|| : 3.1715
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 | | 0.880084 |
| 3 1 | 2 4 | 17 | | -0.341222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095692 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091572 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.098024 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093425 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.060215 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.088601 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072645 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8342 %
Double Excitation Contribution : 8.1658 %
||T1||/||T2|| : 3.3535
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 | | 0.841072 |
| 1 3 | 2 1 | 24 | | -0.338355 |
| 1 3 | 3 1 | 25 | | -0.279331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077706 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.103050 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093681 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.070119 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057376 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5314 %
Double Excitation Contribution : 8.4686 %
||T1||/||T2|| : 3.2876
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 | | 0.342103 |
| 3 1 | 2 4 | 17 | | 0.885205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075123 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070439 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059559 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.091176 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.083116 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.101906 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.085949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191344
Printed all double excitations greater than 0.058202
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= 0.392282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285363 7.765132
2 0.309195 8.413619
3 0.392286 10.674639
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.399983315211642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9623 %
Double Excitation Contribution : 9.0377 %
||T1||/||T2|| : 3.1725
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 | | 0.880107 |
| 3 1 | 2 4 | 17 | | -0.341239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095656 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091546 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.097988 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093400 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.060173 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.088552 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072615 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8342 %
Double Excitation Contribution : 8.1658 %
||T1||/||T2|| : 3.3535
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 | | 0.841070 |
| 1 3 | 2 1 | 24 | | -0.338354 |
| 1 3 | 3 1 | 25 | | -0.279330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077706 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.103050 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093681 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.070119 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057376 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5358 %
Double Excitation Contribution : 8.4642 %
||T1||/||T2|| : 3.2885
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 | | 0.342134 |
| 3 1 | 2 4 | 17 | | 0.885218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.075090 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.070416 |
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059555 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.091150 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.083100 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.101877 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.085932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058187
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= 0.309195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285621 7.772151
2 0.309308 8.416696
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= 0.309308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285621 7.772147
2 0.309308 8.416695
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 -106.482961228707367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
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 | | 0.881326 |
| 3 1 | 2 4 | 17 | | -0.342032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093378 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090130 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095778 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092015 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.085628 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.071200 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0652 %
Double Excitation Contribution : 7.9348 %
||T1||/||T2|| : 3.4063
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 | | 0.841915 |
| 1 3 | 2 1 | 24 | | -0.339080 |
| 1 3 | 3 1 | 25 | | -0.279590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.076652 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101523 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.092732 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.067529 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191901
Printed all double excitations greater than 0.056338
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285688 7.773961
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.506581272205636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3382 %
Double Excitation Contribution : 8.6618 %
||T1||/||T2|| : 3.2473
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 | | 0.881690 |
| 3 1 | 2 4 | 17 | | -0.342209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.092772 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089757 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095187 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091647 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.084883 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070842 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.062231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
*******************************************************************************
--------------------------
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= 0.390124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834772312 7.7138078522
2 0.3060888637 8.3291016725
3 0.3890865393 10.5875833130
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.508791844513297
@@ 3 2 -106.486180211987886
@@ 3 3 -106.403182536339870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7414 %
Double Excitation Contribution (+/-): 0.9557 % / 2.3029 %
||T1||/||T2|| : 5.4487
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 | | 0.896569 |
| 3 1 | 2 4 | 17 | | -0.371383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048612 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046561 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048053 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039164 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046676 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.044534 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037177 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043998 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2881 %
Double Excitation Contribution (+/-): 0.7356 % / 1.9763 %
||T1||/||T2|| : 5.9895
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 | | 0.850975 |
| 1 3 | 2 1 | 24 | | -0.370986 |
| 1 3 | 3 1 | 25 | | -0.283662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039394 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048047 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.045835 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.034097 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044763 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.038236 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 0.9495 % / 2.1674 %
||T1||/||T2|| : 5.5752
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 | | 0.373787 |
| 3 1 | 2 4 | 17 | | 0.900101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041932 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.046387 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.042256 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.042780 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.042066 |
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.041171 |
| 2 2 3 1 | 5 3 1 4 | 18 18 | (+) 2296 | -0.035870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
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= 0.389087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283467 7.713527
2 0.306090 8.329140
3 0.389077 10.587315
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.403192394392832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7414 %
Double Excitation Contribution (+/-): 0.9557 % / 2.3029 %
||T1||/||T2|| : 5.4487
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 | | 0.896572 |
| 3 1 | 2 4 | 17 | | -0.371368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048612 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046561 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048054 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039164 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046676 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.044534 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037177 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043998 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2892 %
Double Excitation Contribution (+/-): 0.7353 % / 1.9755 %
||T1||/||T2|| : 5.9908
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 | | 0.850975 |
| 1 3 | 2 1 | 24 | | -0.370977 |
| 1 3 | 3 1 | 25 | | -0.283692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039384 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048032 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.045823 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.034086 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044750 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.038224 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 0.9495 % / 2.1674 %
||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 | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.373763 |
| 3 1 | 2 4 | 17 | | 0.900109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041930 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.038402 |
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.046388 |
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.042256 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.042782 |
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.042067 |
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.041171 |
| 2 2 3 1 | 5 3 1 4 | 18 18 | (+) 2296 | -0.035871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035309
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= 0.306090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283699 7.719850
2 0.306125 8.330091
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.486143853529398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8613 %
Double Excitation Contribution (+/-): 0.9186 % / 2.2201 %
||T1||/||T2|| : 5.5552
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 | | 0.896909 |
| 3 1 | 2 4 | 17 | | -0.372013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047419 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045800 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046875 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038413 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045919 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.042952 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036420 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042755 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.039649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3779 %
Double Excitation Contribution (+/-): 0.7067 % / 1.9154 %
||T1||/||T2|| : 6.0940
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 | | 0.851035 |
| 1 3 | 2 1 | 24 | | -0.371781 |
| 1 3 | 3 1 | 25 | | -0.283826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.038848 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047238 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.045316 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.032758 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043884 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.037319 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032386
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283751 7.721251
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.508518313653695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8900 %
Double Excitation Contribution (+/-): 0.9097 % / 2.2003 %
||T1||/||T2|| : 5.5816
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 | | 0.897057 |
| 3 1 | 2 4 | 17 | | -0.372061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047124 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045613 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046588 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038230 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045738 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.042584 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036235 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042450 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.039464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035270
*******************************************************************************
--------------------------
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= 0.494307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3857730440 10.4974185169
2 0.3875195228 10.5449426225
3 0.4949740390 13.4689287488
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.406496031728395
@@ 4 2 -106.404749552931875
@@ 4 3 -106.297295036700248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0291 %
Double Excitation Contribution : 7.9709 %
||T1||/||T2|| : 3.3979
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 | | 0.630040 |
| 2 3 | 2 1 | 15 | | -0.235054 |
| 3 2 | 1 1 | 9 | | 0.630040 |
| 3 2 | 2 1 | 10 | | -0.235054 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072132 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069760 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064565 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060134 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064565 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060134 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072132 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2329 %
Double Excitation Contribution : 7.7671 %
||T1||/||T2|| : 3.4460
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 | | 0.631495 |
| 2 3 | 2 1 | 15 | | -0.233489 |
| 3 2 | 1 1 | 9 | | -0.631495 |
| 3 2 | 2 1 | 10 | | 0.233489 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071303 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069395 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064658 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060227 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064658 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.060227 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071303 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4785 %
Double Excitation Contribution : 7.5215 %
||T1||/||T2|| : 3.5065
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 | | 0.238201 |
| 2 3 | 2 1 | 15 | | 0.628684 |
| 3 2 | 1 1 | 9 | | 0.238201 |
| 3 2 | 2 1 | 10 | | 0.628685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.068028 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.072997 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064678 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.068028 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.072997 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192332
Printed all double excitations greater than 0.054851
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= 0.494974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385772 10.497403
2 0.387519 10.544930
3 0.494974 13.468926
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.297295121201529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0291 %
Double Excitation Contribution : 7.9709 %
||T1||/||T2|| : 3.3979
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 | | 0.630040 |
| 2 3 | 2 1 | 15 | | -0.235053 |
| 3 2 | 1 1 | 9 | | 0.630040 |
| 3 2 | 2 1 | 10 | | -0.235053 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072132 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069760 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064565 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060134 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064565 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060134 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072132 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2329 %
Double Excitation Contribution : 7.7671 %
||T1||/||T2|| : 3.4460
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 | | 0.631495 |
| 2 3 | 2 1 | 15 | | -0.233489 |
| 3 2 | 1 1 | 9 | | -0.631495 |
| 3 2 | 2 1 | 10 | | 0.233489 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071303 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069395 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064658 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060227 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064658 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.060227 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071303 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.055739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4785 %
Double Excitation Contribution : 7.5215 %
||T1||/||T2|| : 3.5065
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 | | 0.238202 |
| 2 3 | 2 1 | 15 | | 0.628684 |
| 3 2 | 1 1 | 9 | | 0.238202 |
| 3 2 | 2 1 | 10 | | 0.628684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.068028 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.072997 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064678 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.068028 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.072997 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192332
Printed all double excitations greater than 0.054851
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= 0.387519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385932 10.501754
2 0.387664 10.548885
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= 0.387664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385932 10.501753
2 0.387664 10.548885
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.404604677568798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3309 %
Double Excitation Contribution : 7.6691 %
||T1||/||T2|| : 3.4698
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 | | 0.631028 |
| 2 3 | 2 1 | 15 | | -0.235515 |
| 3 2 | 1 1 | 9 | | 0.631028 |
| 3 2 | 2 1 | 10 | | -0.235515 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070653 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.068838 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062947 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059137 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062947 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059137 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070653 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192178
Printed all double excitations greater than 0.055386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5391 %
Double Excitation Contribution : 7.4609 %
||T1||/||T2|| : 3.5218
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 | | 0.632450 |
| 2 3 | 2 1 | 15 | | -0.234059 |
| 3 2 | 1 1 | 9 | | -0.632450 |
| 3 2 | 2 1 | 10 | | 0.234059 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069786 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.068459 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063008 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059212 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063008 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.059212 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.069786 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054629
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.385932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385935 10.501824
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.406334143638617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3349 %
Double Excitation Contribution : 7.6651 %
||T1||/||T2|| : 3.4708
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 | | 0.631041 |
| 2 3 | 2 1 | 15 | | -0.235525 |
| 3 2 | 1 1 | 9 | | 0.631041 |
| 3 2 | 2 1 | 10 | | -0.235525 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070636 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.068827 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062927 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059123 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062927 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059123 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070636 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192182
Printed all double excitations greater than 0.055372
*******************************************************************************
--------------------------
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= 0.488852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3824713162 10.4075739353
2 0.3869437527 10.5292751220
3 0.4902103894 13.3393032490
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.409797759451550
@@ 4 2 -106.405325322999062
@@ 4 3 -106.302058686311625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3026 %
Double Excitation Contribution (+/-): 0.7625 % / 1.9349 %
||T1||/||T2|| : 6.0061
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 | | 0.636055 |
| 2 3 | 2 1 | 15 | | -0.263528 |
| 3 2 | 1 1 | 9 | | 0.636055 |
| 3 2 | 2 1 | 10 | | -0.263528 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035721 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034841 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035721 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1669 %
Double Excitation Contribution (+/-): 0.8038 % / 2.0293 %
||T1||/||T2|| : 5.8563
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 | | -0.646458 |
| 2 3 | 2 1 | 15 | | 0.243308 |
| 3 2 | 1 1 | 9 | | 0.646458 |
| 3 2 | 2 1 | 10 | | -0.243308 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036957 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035792 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036957 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4170 %
Double Excitation Contribution (+/-): 0.7447 % / 1.8383 %
||T1||/||T2|| : 6.1412
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 | | 0.269127 |
| 2 3 | 2 1 | 15 | | 0.632348 |
| 3 2 | 1 1 | 9 | | 0.269127 |
| 3 2 | 2 1 | 10 | | 0.632348 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032788 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.032144
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= 0.490210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382482 10.407863
2 0.386954 10.529566
3 0.490220 13.339563
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.302049146910164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3026 %
Double Excitation Contribution (+/-): 0.7625 % / 1.9349 %
||T1||/||T2|| : 6.0061
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 | | 0.636050 |
| 2 3 | 2 1 | 15 | | -0.263541 |
| 3 2 | 1 1 | 9 | | 0.636050 |
| 3 2 | 2 1 | 10 | | -0.263541 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035721 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034841 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035721 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1669 %
Double Excitation Contribution (+/-): 0.8038 % / 2.0293 %
||T1||/||T2|| : 5.8563
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 | | -0.646458 |
| 2 3 | 2 1 | 15 | | 0.243308 |
| 3 2 | 1 1 | 9 | | 0.646458 |
| 3 2 | 2 1 | 10 | | -0.243308 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036957 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035792 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036957 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4169 %
Double Excitation Contribution (+/-): 0.7447 % / 1.8383 %
||T1||/||T2|| : 6.1412
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 | | 0.269144 |
| 2 3 | 2 1 | 15 | | 0.632342 |
| 3 2 | 1 1 | 9 | | 0.269144 |
| 3 2 | 2 1 | 10 | | 0.632342 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032788 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.032144
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= 0.386954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382557 10.409917
2 0.387076 10.532866
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= 0.387076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382558 10.409941
2 0.387077 10.532890
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.405192480992511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4240 %
Double Excitation Contribution (+/-): 0.7173 % / 1.8587 %
||T1||/||T2|| : 6.1498
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 | | 0.636311 |
| 2 3 | 2 1 | 15 | | -0.263944 |
| 3 2 | 1 1 | 9 | | 0.636311 |
| 3 2 | 2 1 | 10 | | -0.263944 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034961 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034361 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034961 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2935 %
Double Excitation Contribution (+/-): 0.7561 % / 1.9505 %
||T1||/||T2|| : 5.9956
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 | | -0.646827 |
| 2 3 | 2 1 | 15 | | 0.243547 |
| 3 2 | 1 1 | 9 | | 0.646827 |
| 3 2 | 2 1 | 10 | | -0.243547 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036196 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035306 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036196 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197275
Printed all double excitations greater than 0.032903
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382573 10.410349
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.409695768804625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4287 %
Double Excitation Contribution (+/-): 0.7157 % / 1.8556 %
||T1||/||T2|| : 6.1556
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 | | 0.636329 |
| 2 3 | 2 1 | 15 | | -0.263956 |
| 3 2 | 1 1 | 9 | | 0.636329 |
| 3 2 | 2 1 | 10 | | -0.263956 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034931 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034340 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034931 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032071
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.5784446342
Total MP2 energy: -106.7880802790
Total CC2 energy: -106.7923126198
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1701015 | 4.62870 | 37332.974 | 91.79 |
| ^1A1 | 2 | 0.2609756 | 7.10151 | 57277.521 | 92.33 |
| ^1A1 | 3 | 0.3217575 | 8.75547 | 70617.618 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1702577 | 4.63295 | 37367.245 | 97.15 |
| ^3A1 | 2 | 0.2584708 | 7.03335 | 56727.776 | 97.07 |
| ^3A1 | 3 | 0.3207699 | 8.72859 | 70400.862 | 96.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2475868 | 6.73718 | 54339.032 | 91.72 |
| ^1B1 | 2 | 0.2826666 | 7.69175 | 62038.156 | 92.72 |
| ^1B1 | 3 | 0.3604321 | 9.80786 | 79105.704 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2465744 | 6.70963 | 54116.832 | 96.93 |
| ^3B1 | 2 | 0.2810519 | 7.64781 | 61683.752 | 97.56 |
| ^3B1 | 3 | 0.3575006 | 9.72809 | 78462.316 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2475868 | 6.73718 | 54339.032 | 91.72 |
| ^1B2 | 2 | 0.2826666 | 7.69175 | 62038.156 | 92.72 |
| ^1B2 | 3 | 0.3604321 | 9.80786 | 79105.704 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2465744 | 6.70963 | 54116.832 | 96.93 |
| ^3B2 | 2 | 0.2810519 | 7.64781 | 61683.752 | 97.56 |
| ^3B2 | 3 | 0.3575006 | 9.72809 | 78462.316 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3571636 | 9.71892 | 78388.342 | 92.74 |
| ^1A2 | 2 | 0.3586421 | 9.75915 | 78712.841 | 92.95 |
| ^1A2 | 3 | 0.4717434 | 12.83679 | 103535.709 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3549344 | 9.65826 | 77899.104 | 97.42 |
| ^3A2 | 2 | 0.3581986 | 9.74708 | 78615.500 | 97.29 |
| ^3A2 | 3 | 0.4669016 | 12.70504 | 102473.054 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6222110714
2 ^1A1 -106.5313370293
3 ^1A1 -106.4705550729
1 ^3A1 -106.6220549245
2 ^3A1 -106.5338418510
3 ^3A1 -106.4715426888
1 ^1B1 -106.5447257705
2 ^1B1 -106.5096459780
3 ^1B1 -106.4318805093
1 ^3B1 -106.5457381879
2 ^3B1 -106.5112607622
3 ^3B1 -106.4348120000
1 ^1B2 -106.5447257705
2 ^1B2 -106.5096459780
3 ^1B2 -106.4318805093
1 ^3B2 -106.5457381879
2 ^3B2 -106.5112607622
3 ^3B2 -106.4348120000
1 ^1A2 -106.4351490520
2 ^1A2 -106.4336705254
3 ^1A2 -106.3205692130
1 ^3A2 -106.4373781810
2 ^3A2 -106.4341140440
3 ^3A2 -106.3254110291
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7923126198
Total CCSD energy: -106.7885150366
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2098065 | 5.70912 | 46047.198 | 95.25 |
| ^1A1 | 2 | 0.3027489 | 8.23822 | 66445.706 | 95.49 |
| ^1A1 | 3 | 0.3689192 | 10.03880 | 80968.404 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2045281 | 5.56549 | 44888.738 | 98.38 |
| ^3A1 | 2 | 0.2959498 | 8.05320 | 64953.464 | 98.41 |
| ^3A1 | 3 | 0.3659279 | 9.95741 | 80311.894 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2871865 | 7.81474 | 63030.153 | 95.33 |
| ^1B1 | 2 | 0.3090353 | 8.40928 | 67825.411 | 95.33 |
| ^1B1 | 3 | 0.3937248 | 10.71380 | 86412.610 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2846507 | 7.74574 | 62473.608 | 98.41 |
| ^3B1 | 2 | 0.3043847 | 8.28273 | 66804.713 | 98.56 |
| ^3B1 | 3 | 0.3901245 | 10.61583 | 85622.421 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2871865 | 7.81474 | 63030.153 | 95.33 |
| ^1B2 | 2 | 0.3090353 | 8.40928 | 67825.411 | 95.33 |
| ^1B2 | 3 | 0.3937248 | 10.71380 | 86412.610 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2846507 | 7.74574 | 62473.608 | 98.41 |
| ^3B2 | 2 | 0.3043847 | 8.28273 | 66804.713 | 98.56 |
| ^3B2 | 3 | 0.3901245 | 10.61583 | 85622.421 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3851741 | 10.48112 | 84535.943 | 95.46 |
| ^1A2 | 2 | 0.3867597 | 10.52427 | 84883.943 | 95.69 |
| ^1A2 | 3 | 0.4943072 | 13.45078 | 108487.880 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3810023 | 10.36760 | 83620.346 | 98.62 |
| ^3A2 | 2 | 0.3860772 | 10.50570 | 84734.158 | 98.54 |
| ^3A2 | 3 | 0.4888517 | 13.30233 | 107290.550 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5787085610
2 ^1A1 -106.4857661220
3 ^1A1 -106.4195958415
1 ^3A1 -106.5839868957
2 ^3A1 -106.4925652744
3 ^3A1 -106.4225871172
1 ^1B1 -106.5013285237
2 ^1B1 -106.4794797227
3 ^1B1 -106.3947902097
1 ^3B1 -106.5038643307
2 ^3B1 -106.4841303652
3 ^3B1 -106.3983905787
1 ^1B2 -106.5013285237
2 ^1B2 -106.4794797227
3 ^1B2 -106.3947902097
1 ^3B2 -106.5038643307
2 ^3B2 -106.4841303652
3 ^3B2 -106.3983905787
1 ^1A2 -106.4033409353
2 ^1A2 -106.4017553332
3 ^1A2 -106.2942078808
1 ^3A2 -106.4075127026
2 ^3A2 -106.4024378017
3 ^3A2 -106.2996633165
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7885150366
Total CC3 energy: -106.7922690757
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2066717 | 5.62382 | 45359.198 | 91.01 |
| ^1A1 | 2 | 0.3009626 | 8.18961 | 66053.647 | 91.67 |
| ^1A1 | 3 | 0.3654172 | 9.94351 | 80199.807 | 90.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2038728 | 5.54766 | 44744.918 | 96.84 |
| ^3A1 | 2 | 0.2961537 | 8.05875 | 64998.231 | 96.87 |
| ^3A1 | 3 | 0.3634212 | 9.88920 | 79761.744 | 96.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2856878 | 7.77396 | 62701.225 | 91.34 |
| ^1B1 | 2 | 0.3093078 | 8.41669 | 67885.225 | 92.07 |
| ^1B1 | 3 | 0.3922858 | 10.67464 | 86096.772 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2837508 | 7.72125 | 62276.093 | 96.89 |
| ^3B1 | 2 | 0.3061252 | 8.33009 | 67186.720 | 97.38 |
| ^3B1 | 3 | 0.3890767 | 10.58732 | 85392.460 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2856878 | 7.77396 | 62701.225 | 91.34 |
| ^1B2 | 2 | 0.3093078 | 8.41669 | 67885.225 | 92.07 |
| ^1B2 | 3 | 0.3922858 | 10.67464 | 86096.772 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2837508 | 7.72125 | 62276.093 | 96.89 |
| ^3B2 | 2 | 0.3061252 | 8.33009 | 67186.720 | 97.38 |
| ^3B2 | 3 | 0.3890767 | 10.58732 | 85392.460 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3859349 | 10.50182 | 84702.926 | 92.33 |
| ^1A2 | 2 | 0.3876644 | 10.54888 | 85082.500 | 92.54 |
| ^1A2 | 3 | 0.4949740 | 13.46893 | 108634.225 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3825733 | 10.41035 | 83965.135 | 97.43 |
| ^3A2 | 2 | 0.3870766 | 10.53289 | 84953.492 | 97.29 |
| ^3A2 | 3 | 0.4902199 | 13.33956 | 107590.837 | 97.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5855973617
2 ^1A1 -106.4913065114
3 ^1A1 -106.4268518622
1 ^3A1 -106.5883962281
2 ^3A1 -106.4961153430
3 ^3A1 -106.4288478261
1 ^1B1 -106.5065812722
2 ^1B1 -106.4829612287
3 ^1B1 -106.3999833152
1 ^3B1 -106.5085183137
2 ^3B1 -106.4861438535
3 ^3B1 -106.4031923944
1 ^1B2 -106.5065812722
2 ^1B2 -106.4829612287
3 ^1B2 -106.3999833152
1 ^3B2 -106.5085183137
2 ^3B2 -106.4861438535
3 ^3B2 -106.4031923944
1 ^1A2 -106.4063341436
2 ^1A2 -106.4046046776
3 ^1A2 -106.2972951212
1 ^3A2 -106.4096957688
2 ^3A2 -106.4051924810
3 ^3A2 -106.3020491469
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1118.086 154.600
Date and time (Linux) : Wed Oct 9 16:42:07 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 38 seconds
Total wall time used in DALTON: 2 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 16:42:07 2019
Host name : nazare072.cluster
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