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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-12.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 16:43:50 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.32363627 Isotope 1
3 : 0.00000000 0.00000000 -0.87636373 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 -0.8763637289
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.066131 0.000000 1.000000 0.000000
IC 2.066131 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 244601.66 MHz ( 8.159033 cm-1)
@ Nuclear repulsion energy : 22.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.28363525 0.72092886 2.40475982
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.394731 -3.158043 -1.247899 -0.404883 -0.177688
-0.105956
Huckel EWMO eigenvalues for symmetry : 2
-0.747648 -0.112352
Huckel EWMO eigenvalues for symmetry : 3
-0.747648 -0.112352
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:43:50 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -103.744242075 3.11D+00 -1.04D+02 4 1 1 0
Virial theorem: -V/T = 1.897490
@ MULPOP Li 0.47; F -0.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.285707606 1.20D+00 -5.41D-01 4 1 1 0
Virial theorem: -V/T = 1.943534
@ MULPOP Li 0.02; F -0.02;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.420937794 4.55D-01 -1.35D-01 4 1 1 0
Virial theorem: -V/T = 1.943794
@ MULPOP Li -0.06; F 0.06;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.523201771 8.04D-01 -1.02D-01 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.971398
@ MULPOP Li -0.42; F 0.42;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -104.645096864 4.49D-01 -1.22D-01 4 1 1 0
Virial theorem: -V/T = 1.963567
@ MULPOP Li -0.48; F 0.48;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -104.673993981 3.22D-01 -2.89D-02 4 1 1 0
Virial theorem: -V/T = 1.974411
@ MULPOP Li -0.58; F 0.58;
6 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 7 -104.713470871 2.09D-01 -3.95D-02 4 1 1 0
Virial theorem: -V/T = 1.969334
@ MULPOP Li -0.58; F 0.58;
7 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 8 -104.728491684 2.27D-01 -1.50D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.966159
@ MULPOP Li -0.55; F 0.55;
8 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 9 -104.730959717 1.52D-01 -2.47D-03 4 1 1 0
Virial theorem: -V/T = 1.966646
@ MULPOP Li -0.55; F 0.55;
9 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 10 -104.732750781 2.72D-02 -1.79D-03 4 1 1 0
Virial theorem: -V/T = 1.968535
@ MULPOP Li -0.56; F 0.56;
10 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 11 -104.732806850 7.20D-03 -5.61D-05 4 1 1 0
Virial theorem: -V/T = 1.967744
@ MULPOP Li -0.55; F 0.55;
-----------------------------------------------------------------------------
@ 12 -104.732813234 1.39D-03 -6.38D-06 4 1 1 0
Virial theorem: -V/T = 1.967922
@ MULPOP Li -0.55; F 0.55;
-----------------------------------------------------------------------------
@ 13 -104.732813850 7.88D-04 -6.16D-07 4 1 1 0
Virial theorem: -V/T = 1.967899
@ MULPOP Li -0.55; F 0.55;
-----------------------------------------------------------------------------
@ 14 -104.732813905 1.43D-04 -5.48D-08 4 1 1 0
Virial theorem: -V/T = 1.967903
@ MULPOP Li -0.55; F 0.55;
-----------------------------------------------------------------------------
@ 15 -104.732813907 2.22D-05 -1.47D-09 4 1 1 0
Virial theorem: -V/T = 1.967905
@ MULPOP Li -0.55; F 0.55;
-----------------------------------------------------------------------------
@ 16 -104.732813907 1.90D-06 -3.83D-11 4 1 1 0
Virial theorem: -V/T = 1.967905
@ MULPOP Li -0.55; F 0.55;
-----------------------------------------------------------------------------
@ 17 -104.732813907 3.20D-07 -2.84D-13 4 1 1 0
@ *** DIIS converged in 17 iterations !
@ Converged SCF energy, gradient: -104.732813906701 3.20D-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 -26.99338578 -3.85144523 -1.77124613 -0.24711381 0.02205656
0.09907234 0.16893858 0.26676040 0.32627667 0.47176789
0.61874109 1.56699726 2.24354266 3.39288458 4.76055198
7.57499945
2 B1 -1.32549680 0.03820628 0.18086421 0.33671370 1.30219556
3.15076499
3 B2 -1.32549680 0.03820628 0.18086421 0.33671370 1.30219556
3.15076499
4 A2 0.32627667 3.39288458
E(LUMO) : 0.02205656 au (symmetry 1)
- E(HOMO) : -0.24711381 au (symmetry 1)
------------------------------------------
gap : 0.26917037 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.046 0.011
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.732813906701
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -127.232813906701
@ Final gradient norm: 0.000000319917
Date and time (Linux) : Wed Oct 9 16:43:50 2019
Host name : nazare077.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 -0.0024 -0.8955 0.4017 0.4181 0.0950 -0.3302 -0.2140
2 Li :s -0.0066 -0.1310 0.0164 0.9545 0.5242 -0.6536 0.7035
3 Li :s 0.0004 0.0169 0.0029 0.2799 -0.7690 1.4583 -0.8398
4 Li :pz -0.0000 -0.0168 -0.0140 -0.3208 -0.1367 0.6595 0.7788
5 Li :pz 0.0000 0.0127 0.0067 0.1588 -0.8181 -0.7833 -0.2337
6 Li :dxx 0.0013 0.0210 -0.0082 -0.0860 0.0308 -0.0867 0.2037
7 Li :dyy 0.0013 0.0210 -0.0082 -0.0860 0.0308 -0.0867 0.2037
8 Li :dzz 0.0015 0.0392 0.0005 -0.0630 -0.0302 -0.1197 -0.0329
9 F :s -1.0011 -0.0093 -0.0352 -0.0688 -0.0027 0.0491 0.0311
10 F :s -0.0072 -0.4787 -1.0257 -0.4670 0.0520 0.2377 0.1336
11 F :s 0.0053 0.3802 0.0569 0.2522 0.1473 -0.4762 -0.2972
12 F :pz 0.0059 0.3188 -0.3530 0.3682 0.0320 -0.3132 -0.6964
13 F :pz -0.0048 -0.2507 0.0728 -0.2549 -0.0878 0.2026 -0.1015
14 F :dxx 0.0008 0.0032 -0.0130 -0.0101 0.0008 0.0133 0.0223
15 F :dyy 0.0008 0.0032 -0.0130 -0.0101 0.0008 0.0133 0.0223
16 F :dzz 0.0005 -0.0336 0.0116 -0.0175 -0.0058 0.0072 -0.0072
Orbital 8 9 10 11 12 13 14
1 Li :s 0.6047 -0.0000 -0.6177 1.1925 -0.9384 2.7377 -0.0000
2 Li :s 0.5856 -0.0000 0.1790 3.8421 -2.3902 6.7116 -0.0000
3 Li :s -0.7550 0.0000 0.0272 0.3266 -0.1309 -0.4805 0.0000
4 Li :pz 1.1576 -0.0000 -0.2104 0.8061 0.7564 0.6698 0.0000
5 Li :pz -0.6521 0.0000 0.1873 -0.3238 -0.2158 -0.2589 -0.0000
6 Li :dxx -0.0942 -0.4987 -0.2383 -1.1321 0.5407 -1.3232 0.0539
7 Li :dyy -0.0942 0.4987 -0.2383 -1.1321 0.5407 -1.3232 -0.0539
8 Li :dzz 0.5616 -0.0000 0.4459 -0.8803 0.9533 -1.3644 0.0000
9 F :s -0.0487 -0.0000 0.1244 -0.0676 0.2457 0.7228 0.0000
10 F :s -0.4752 -0.0000 0.6902 -0.4160 1.1163 2.7178 0.0000
11 F :s -0.3776 0.0000 -0.5688 -0.3563 -1.3735 -5.1404 -0.0000
12 F :pz 0.3079 -0.0000 -0.9039 0.2766 1.1584 -0.2966 0.0000
13 F :pz -0.3393 0.0000 0.0180 -0.5645 -2.1479 1.0207 -0.0000
14 F :dxx -0.0150 -0.0134 0.0377 0.0004 0.0784 0.0264 -0.5015
15 F :dyy -0.0150 0.0134 0.0377 0.0004 0.0784 0.0264 0.5015
16 F :dzz 0.0150 -0.0000 0.0038 -0.0228 0.0067 0.2839 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.0009 -0.0875 1.5115 0.2354 -0.9414 0.1403
2 Li :px 0.0027 -0.9497 -0.9404 -0.1287 0.3354 -0.0771
3 Li :dxz 0.0272 -0.0433 0.0945 1.0997 -0.4206 -0.0610
4 F :px -1.0991 0.1237 -0.3024 -0.1036 -1.2648 0.1243
5 F :px 0.1225 -0.0087 -0.2207 -0.2718 2.2153 -0.1190
6 F :dxz 0.0625 -0.0053 0.0103 0.0337 0.0203 1.0022
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.0009 -0.0875 1.5115 0.2354 -0.9414 0.1403
2 Li :py 0.0027 -0.9497 -0.9404 -0.1287 0.3354 -0.0771
3 Li :dyz 0.0272 -0.0433 0.0945 1.0997 -0.4206 -0.0610
4 F :py -1.0991 0.1237 -0.3024 -0.1036 -1.2648 0.1243
5 F :py 0.1225 -0.0087 -0.2207 -0.2718 2.2153 -0.1190
6 F :dyz 0.0625 -0.0053 0.0103 0.0337 0.0203 1.0022
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9975 -0.1078
2 F :dxy -0.0267 1.0029
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:43:50 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9934
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.8514
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -104.8893707460258327
Iter. 1: Coupled cluster CC2 energy : -104.8893276168556099
Iter. 2: Coupled cluster CC2 energy : -104.8949429879802153
Iter. 3: Coupled cluster CC2 energy : -104.9006938642707070
Iter. 4: Coupled cluster CC2 energy : -104.9051407046757873
Iter. 5: Coupled cluster CC2 energy : -104.9047109595798020
Iter. 6: Coupled cluster CC2 energy : -104.9048019077418985
Iter. 7: Coupled cluster CC2 energy : -104.9049014907477897
Iter. 8: Coupled cluster CC2 energy : -104.9048828777364406
Iter. 9: Coupled cluster CC2 energy : -104.9048791182896849
Iter. 10: Coupled cluster CC2 energy : -104.9048824753189137
Iter. 11: Coupled cluster CC2 energy : -104.9048829906056568
Iter. 12: Coupled cluster CC2 energy : -104.9048880394144732
Iter. 13: Coupled cluster CC2 energy : -104.9048889702673790
Iter. 14: Coupled cluster CC2 energy : -104.9048890340786215
Iter. 15: Coupled cluster CC2 energy : -104.9048890365513529
CC2 energy converged to within 0.10D-07 is -104.904889036551
Final 2-norm of the CC vector function: 1.17209584D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.7328139067
Total MP2 energy: -104.8893707460
Total CC2 energy: -104.9048890366
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1061811664 2.8893365135
2 0.1480893047 4.0297149685
3 0.2260646917 6.1515331813
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.798707870198882
@@ 1 2 -104.756799731817850
@@ 1 3 -104.678824344880994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7716 %
Double Excitation Contribution : 8.2284 %
||T1||/||T2|| : 3.3396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.291652 |
| 1 1 | 3 2 | 15 | | 0.823269 |
| 1 1 | 4 2 | 16 | | -0.233254 |
| 1 1 | 6 2 | 18 | | 0.255409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.074921 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.077328 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.158676 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096800 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.100344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0753 %
Double Excitation Contribution : 3.9247 %
||T1||/||T2|| : 4.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.970488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.122640 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.107035 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.049434 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.047803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6724 %
Double Excitation Contribution : 2.3276 %
||T1||/||T2|| : 6.4779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.942928 |
| 1 1 | 3 2 | 15 | | -0.284058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.038898 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.101513 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.039020 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.050916 |
| 1 1 1 1 | 7 2 2 2 | 19 14 | 185 | 0.031739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030513
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0769372518 2.0935691185
2 0.1154172283 3.1406625434
3 0.2063292204 5.6145036913
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.827951784762021
@@ 1 2 -104.789471808262093
@@ 1 3 -104.698559816105686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4874 %
Double Excitation Contribution (+/-): 0.1680 % / 0.3445 %
||T1||/||T2|| : 13.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.409050 |
| 1 1 | 3 2 | 15 | | 0.834260 |
| 1 1 | 4 2 | 16 | | -0.247767 |
| 1 1 | 6 2 | 18 | | 0.256216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.014570 |
| 2 1 2 1 | 4 6 1 2 | 28 18 | (+) 396 | -0.014440 |
| 2 1 2 1 | 4 6 1 2 | 28 18 | (-) 396 | -0.016360 |
| 3 1 3 1 | 4 6 1 2 | 33 18 | (+) 546 | -0.014440 |
| 3 1 3 1 | 4 6 1 2 | 33 18 | (-) 546 | -0.016360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6764 %
Double Excitation Contribution (+/-): 0.0324 % / 0.2911 %
||T1||/||T2|| : 17.5511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.956260 |
| 1 1 | 2 2 | 14 | | -0.209911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.033611 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.019346 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.014031 |
| 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.017483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199676
Printed all double excitations greater than 0.011377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.0283 % / 0.4977 %
||T1||/||T2|| : 13.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.874439 |
| 1 1 | 3 2 | 15 | | -0.443773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.039724 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.030438 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.016283 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.021085 |
| 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.027318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014506
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1569385050 4.2705139573
2 0.2733919321 7.4393729042
3 0.3883472606 10.5674665155
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.747950531536446
@@ 2 2 -104.631497104454141
@@ 2 3 -104.516541775934286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5145 %
Double Excitation Contribution : 4.4855 %
||T1||/||T2|| : 4.6146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.962218 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.102746 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.126140 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.072970 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | 189 | 0.047586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5214 %
Double Excitation Contribution : 3.4786 %
||T1||/||T2|| : 5.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 7 | | 0.967968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.045319 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.089409 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.045943 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.065077 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.066098 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.039646 |
| 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | 0.045943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6782 %
Double Excitation Contribution : 5.3218 %
||T1||/||T2|| : 4.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | 0.971258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109222 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.131624 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.047381 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | -0.055840 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | -0.048614 |
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046138
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1185008062 3.2245709660
2 0.2355763880 6.4103596036
3 0.3619573659 9.8493609524
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.786388230376289
@@ 2 2 -104.669312648592211
@@ 2 3 -104.542931670603807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6226 %
Double Excitation Contribution (+/-): 0.0267 % / 0.3507 %
||T1||/||T2|| : 16.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880435 |
| 2 1 | 2 2 | 7 | | -0.462549 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.031230 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.030731 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.013927 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.012432 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.014517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199622
Printed all double excitations greater than 0.012287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.0255 % / 0.6129 %
||T1||/||T2|| : 12.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.460720 |
| 2 1 | 2 2 | 7 | | 0.865388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.030708 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.034015 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.028931 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.031045 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026447 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.016580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6361 %
Double Excitation Contribution (+/-): 0.0271 % / 0.3369 %
||T1||/||T2|| : 16.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 8 | | -0.980756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.012575 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.012460 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.028464 |
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.027190 |
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | -0.020006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012066
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.207
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1569385050 4.2705139573
2 0.2733919321 7.4393729042
3 0.3883472606 10.5674665155
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.747950531536446
@@ 3 2 -104.631497104454141
@@ 3 3 -104.516541775934286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5145 %
Double Excitation Contribution : 4.4855 %
||T1||/||T2|| : 4.6146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.962218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.102746 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.126140 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.072970 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | 189 | 0.047586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5214 %
Double Excitation Contribution : 3.4786 %
||T1||/||T2|| : 5.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 7 | | 0.967968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.045319 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.089409 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.045943 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.039646 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.065077 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.066098 |
| 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | 0.045943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6782 %
Double Excitation Contribution : 5.3218 %
||T1||/||T2|| : 4.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | 0.971258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109222 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | -0.055840 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.131624 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.047381 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | -0.048614 |
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046138
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1185008062 3.2245709660
2 0.2355763880 6.4103596036
3 0.3619573659 9.8493609524
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.786388230376289
@@ 3 2 -104.669312648592211
@@ 3 3 -104.542931670603807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6226 %
Double Excitation Contribution (+/-): 0.0267 % / 0.3507 %
||T1||/||T2|| : 16.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880435 |
| 3 1 | 2 2 | 7 | | -0.462549 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.031230 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.030731 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.013927 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.012432 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.014517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199622
Printed all double excitations greater than 0.012287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.0255 % / 0.6129 %
||T1||/||T2|| : 12.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.460720 |
| 3 1 | 2 2 | 7 | | 0.865388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.030708 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.034015 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.028931 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.031045 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026447 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.016580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6361 %
Double Excitation Contribution (+/-): 0.0271 % / 0.3369 %
||T1||/||T2|| : 16.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 8 | | -0.980756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.012575 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.028464 |
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.027190 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.012460 |
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | -0.020006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012066
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.164
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3602804419 9.8037295290
2 0.5733438356 15.6014793943
3 0.7132862666 19.4095066513
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.544608594608647
@@ 4 2 -104.331545200972812
@@ 4 3 -104.191602769982353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5161 %
Double Excitation Contribution : 5.4839 %
||T1||/||T2|| : 4.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.972124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.108722 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.084599 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.084599 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.098170 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.062250 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.090159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3267 %
Double Excitation Contribution : 98.6733 %
||T1||/||T2|| : 0.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.114595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.992199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.023036
Printed all double excitations greater than 0.198669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0484 %
Double Excitation Contribution : 99.9516 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.014820 |
| 2 3 | 2 1 | 11 | | -0.004711 |
| 3 2 | 1 1 | 5 | | 0.014822 |
| 3 2 | 2 1 | 6 | | 0.004717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.706927 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.706915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004401
Printed all double excitations greater than 0.199952
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3444641540 9.3733464403
2 0.5706310771 15.5276614812
3 0.7132853097 19.4094806135
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.560424882580804
@@ 4 2 -104.334257959446404
@@ 4 3 -104.191603726855448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7459 %
Double Excitation Contribution (+/-): 0.0210 % / 0.2331 %
||T1||/||T2|| : 19.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.998604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 2 1 | 3 7 | (-) 663 | -0.010579 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.023130 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.026088 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.019108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199746
Printed all double excitations greater than 0.010082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0533 %
Double Excitation Contribution (+/-): 0.0006 % / 99.9461 %
||T1||/||T2|| : 0.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.016228 |
| 3 2 | 1 1 | 5 | | -0.016229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004618
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2546 %
Double Excitation Contribution (+/-): 0.0031 % / 99.7422 %
||T1||/||T2|| : 0.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.045474 |
| 3 2 | 2 1 | 6 | | -0.020030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.998686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010092
Printed all double excitations greater than 0.199745
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -104.9048890365513529
Iter. 1: Coupled cluster CCSD energy : -104.9127174295560678
Iter. 2: Coupled cluster CCSD energy : -104.9160538849806983
Iter. 3: Coupled cluster CCSD energy : -104.9167811031561968
Iter. 4: Coupled cluster CCSD energy : -104.9161940792112233
Iter. 5: Coupled cluster CCSD energy : -104.9157595901642424
Iter. 6: Coupled cluster CCSD energy : -104.9155829788367669
Iter. 7: Coupled cluster CCSD energy : -104.9155389374883782
Iter. 8: Coupled cluster CCSD energy : -104.9155335482310392
Iter. 9: Coupled cluster CCSD energy : -104.9155348393865665
Iter. 10: Coupled cluster CCSD energy : -104.9155346918247886
Iter. 11: Coupled cluster CCSD energy : -104.9155350001459226
Iter. 12: Coupled cluster CCSD energy : -104.9155348140787680
Iter. 13: Coupled cluster CCSD energy : -104.9155347405989858
Iter. 14: Coupled cluster CCSD energy : -104.9155345574852163
Iter. 15: Coupled cluster CCSD energy : -104.9155344929652642
Iter. 16: Coupled cluster CCSD energy : -104.9155344996097909
CCSD energy converged to within 0.10D-07 is -104.915534499610
Final 2-norm of the CC vector function: 1.48210319D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9048890366
Total CCSD energy: -104.9155344996
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112043491 3.0260242695
2 0.1430984901 3.8939079929
3 0.2213019834 6.0219332980
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.804330150498203
@@ 1 2 -104.772436009550290
@@ 1 3 -104.694232516162216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8034 %
Double Excitation Contribution : 9.1966 %
||T1||/||T2|| : 3.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.283271 |
| 1 1 | 3 2 | 15 | | 0.824349 |
| 1 1 | 4 2 | 16 | | -0.234930 |
| 1 1 | 6 2 | 18 | | 0.242675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.099563 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.072874 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.074458 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.145165 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.085241 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.084159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190582
Printed all double excitations greater than 0.060652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0042 %
Double Excitation Contribution : 6.9958 %
||T1||/||T2|| : 3.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.951702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.153577 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.153960 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.080323 |
| 1 1 1 1 | 7 1 2 2 | 19 13 | 184 | 0.056284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4689 %
Double Excitation Contribution : 6.5311 %
||T1||/||T2|| : 3.7830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.923165 |
| 1 1 | 3 2 | 15 | | -0.274405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.051490 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.163486 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.101348 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.058249 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072413 |
| 1 1 1 1 | 7 2 2 2 | 19 14 | 185 | 0.058249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.193359
Printed all double excitations greater than 0.051112
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0711638485 1.9364668225
2 0.1156035900 3.1457337034
3 0.2048731324 5.5748815206
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.844370651143905
@@ 1 2 -104.799930909613352
@@ 1 3 -104.710661367189246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9040 %
Double Excitation Contribution (+/-): 0.2041 % / 0.8919 %
||T1||/||T2|| : 9.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.399428 |
| 1 1 | 3 2 | 15 | | 0.828613 |
| 1 1 | 4 2 | 16 | | -0.254495 |
| 1 1 | 6 2 | 18 | | 0.272995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042714 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.035958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.0299 % / 0.5591 %
||T1||/||T2|| : 12.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.956356 |
| 1 1 | 2 2 | 14 | | -0.199658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.046329 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.028578 |
| 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.022513 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7338 %
Double Excitation Contribution (+/-): 0.0183 % / 1.2479 %
||T1||/||T2|| : 8.8303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.875989 |
| 1 1 | 3 2 | 15 | | -0.435686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.060484 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.065644 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.024416 |
| 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.036088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022505
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512094195 4.1146176093
2 0.2667733957 7.2592733672
3 0.3056062376 8.3159687471
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.764325080142370
@@ 2 2 -104.648761103918133
@@ 2 3 -104.609928262055334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1523 %
Double Excitation Contribution : 9.8477 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.931358 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.129672 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.181223 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.155554 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | 189 | 0.063457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.189897
Printed all double excitations greater than 0.062762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5242 %
Double Excitation Contribution : 10.4758 %
||T1||/||T2|| : 2.9233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.193821 |
| 2 1 | 2 2 | 7 | | 0.924920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.190420 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.106519 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.079379 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.115747 |
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.068973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.189234
Printed all double excitations greater than 0.064733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2199 %
Double Excitation Contribution : 94.7801 %
||T1||/||T2|| : 0.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.140864 |
| 2 1 | 2 2 | 7 | | -0.164039 |
| 2 1 | 3 2 | 8 | | -0.072143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.220416 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.784825 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.300803 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.293915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.045694
Printed all double excitations greater than 0.194710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177390298 3.2038419764
2 0.2306304568 6.2757739700
3 0.2902425512 7.8979015757
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.797795469809941
@@ 2 2 -104.684904042826474
@@ 2 3 -104.625291948374937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2339 %
Double Excitation Contribution (+/-): 0.0234 % / 0.7428 %
||T1||/||T2|| : 11.3808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.877253 |
| 2 1 | 2 2 | 7 | | -0.465010 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.047379 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.044825 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.018773 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.020860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6627 %
Double Excitation Contribution (+/-): 0.0163 % / 3.3210 %
||T1||/||T2|| : 5.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.433243 |
| 2 1 | 2 2 | 7 | | 0.866923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054030 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.041090 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.071772 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.128423 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.042512 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.036714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3422 %
Double Excitation Contribution (+/-): 0.1718 % / 77.4860 %
||T1||/||T2|| : 0.5364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.311801 |
| 2 1 | 2 2 | 7 | | 0.281644 |
| 2 1 | 3 2 | 8 | | -0.213687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270581 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.240006 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.693368 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.242743 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.211934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.094535
Printed all double excitations greater than 0.176247
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512094195 4.1146176093
2 0.2667733957 7.2592733672
3 0.3056062376 8.3159687471
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.764325080142370
@@ 3 2 -104.648761103918133
@@ 3 3 -104.609928262055334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1523 %
Double Excitation Contribution : 9.8477 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.931358 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.129672 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.181223 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.155554 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | 189 | 0.063457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.189897
Printed all double excitations greater than 0.062762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5242 %
Double Excitation Contribution : 10.4758 %
||T1||/||T2|| : 2.9233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.193821 |
| 3 1 | 2 2 | 7 | | 0.924920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.190420 |
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.068973 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.106519 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.079379 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.115747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.189234
Printed all double excitations greater than 0.064733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2199 %
Double Excitation Contribution : 94.7801 %
||T1||/||T2|| : 0.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.140864 |
| 3 1 | 2 2 | 7 | | -0.164039 |
| 3 1 | 3 2 | 8 | | -0.072143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.220416 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.784825 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.300803 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.293915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.045694
Printed all double excitations greater than 0.194710
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177390298 3.2038419764
2 0.2306304568 6.2757739700
3 0.2902425512 7.8979015757
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.797795469809941
@@ 3 2 -104.684904042826474
@@ 3 3 -104.625291948374937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2339 %
Double Excitation Contribution (+/-): 0.0234 % / 0.7428 %
||T1||/||T2|| : 11.3808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.877253 |
| 3 1 | 2 2 | 7 | | -0.465010 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.047379 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.044825 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.018773 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.020860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6627 %
Double Excitation Contribution (+/-): 0.0163 % / 3.3210 %
||T1||/||T2|| : 5.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.433243 |
| 3 1 | 2 2 | 7 | | 0.866923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054030 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.041090 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.071772 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.128423 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.042512 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.036714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3422 %
Double Excitation Contribution (+/-): 0.1718 % / 77.4860 %
||T1||/||T2|| : 0.5364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.311801 |
| 3 1 | 2 2 | 7 | | 0.281644 |
| 3 1 | 3 2 | 8 | | -0.213687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270581 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.240006 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.693368 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.242743 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.211934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.094535
Printed all double excitations greater than 0.176247
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3126361514 8.5072624345
2 0.3963129609 10.7842242459
3 0.4444596013 12.0943609779
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.602898348180901
@@ 4 2 -104.519221538729056
@@ 4 3 -104.471074898268725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4328 %
Double Excitation Contribution : 50.5672 %
||T1||/||T2|| : 0.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.703023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.400226 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.347461 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.347461 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.272320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.140617
Printed all double excitations greater than 0.142221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6495 %
Double Excitation Contribution : 64.3505 %
||T1||/||T2|| : 0.7443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.596884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.546924 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.286806 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.286806 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.211733 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.314128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.119414
Printed all double excitations greater than 0.160438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0083 %
Double Excitation Contribution : 99.9917 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.005890 |
| 2 3 | 2 1 | 11 | | -0.002330 |
| 3 2 | 1 1 | 5 | | 0.005890 |
| 3 2 | 2 1 | 6 | | 0.002330 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.675706 |
| 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.202610 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.675706 |
| 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.202610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3428128327 9.3284117029
2 0.3432838242 9.3412280337
3 0.4484035412 12.2016810409
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.572721666904073
@@ 4 2 -104.572250675399005
@@ 4 3 -104.467130958400901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0489 %
Double Excitation Contribution (+/-): 0.1066 % / 99.8446 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.013033 |
| 2 3 | 2 1 | 11 | | -0.008546 |
| 3 2 | 1 1 | 5 | | -0.013041 |
| 3 2 | 2 1 | 6 | | 0.008541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.654662 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.480028 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.480033 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.263157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004421
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1169 %
Double Excitation Contribution (+/-): 0.0190 % / 0.8641 %
||T1||/||T2|| : 10.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.995446 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.051235 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.051574 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.039834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9584 %
Double Excitation Contribution (+/-): 0.0770 % / 98.9646 %
||T1||/||T2|| : 0.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.096205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.665076 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.665062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.019580
Printed all double excitations greater than 0.199039
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -104.9155344996097909
Iter. 1: Coupled cluster CC3 energy : -104.9192082878777654
Iter. 2: Coupled cluster CC3 energy : -104.9187273834492942
Iter. 3: Coupled cluster CC3 energy : -104.9191414670405464
Iter. 4: Coupled cluster CC3 energy : -104.9192039497659721
Iter. 5: Coupled cluster CC3 energy : -104.9191870600119216
Iter. 6: Coupled cluster CC3 energy : -104.9191894968826091
Iter. 7: Coupled cluster CC3 energy : -104.9191936338198303
Iter. 8: Coupled cluster CC3 energy : -104.9191963537571866
Iter. 9: Coupled cluster CC3 energy : -104.9191963281762838
Iter. 10: Coupled cluster CC3 energy : -104.9191973815836008
Iter. 11: Coupled cluster CC3 energy : -104.9191982957013920
Iter. 12: Coupled cluster CC3 energy : -104.9191985826195577
Iter. 13: Coupled cluster CC3 energy : -104.9191986621456607
Iter. 14: Coupled cluster CC3 energy : -104.9191986874051707
Iter. 15: Coupled cluster CC3 energy : -104.9191986917372219
CC3 energy converged to within 0.10D-07 is -104.919198691737
Final 2-norm of the CC vector function: 7.87850148D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9155344996
Total CC3 energy: -104.9191986917
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.221302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1111580892 3.0247654738
2 0.1400479482 3.8108985276
3 0.2121438882 5.7727288500
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.808040602515817
@@ 1 2 -104.779150743489581
@@ 1 3 -104.707054803524485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2597 %
Double Excitation Contribution : 14.7403 %
||T1||/||T2|| : 2.4050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.274345 |
| 1 1 | 3 2 | 15 | | 0.810924 |
| 1 1 | 4 2 | 16 | | -0.219540 |
| 1 1 | 6 2 | 18 | | 0.247024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.142357 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.079892 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.094586 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.107605 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.184715 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096684 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.097205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.184672
Printed all double excitations greater than 0.076786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2080 %
Double Excitation Contribution : 8.7920 %
||T1||/||T2|| : 3.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.944661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.157574 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174625 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.121201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9935 %
Double Excitation Contribution : 13.0065 %
||T1||/||T2|| : 2.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.893778 |
| 1 1 | 3 2 | 15 | | -0.253398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.200145 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.206788 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.095542 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.123870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.186541
Printed all double excitations greater than 0.072129
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= 0.212144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111165 3.024951
2 0.140061 3.811254
3 0.212178 5.773646
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.707021094178174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2809 %
Double Excitation Contribution : 14.7191 %
||T1||/||T2|| : 2.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.274412 |
| 1 1 | 3 2 | 15 | | 0.810999 |
| 1 1 | 4 2 | 16 | | -0.219584 |
| 1 1 | 6 2 | 18 | | 0.247002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.142237 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.079769 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.094502 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.107512 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.184557 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096645 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.097143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.184695
Printed all double excitations greater than 0.076731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2076 %
Double Excitation Contribution : 8.7924 %
||T1||/||T2|| : 3.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.944659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.157573 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174632 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.121214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9954 %
Double Excitation Contribution : 13.0046 %
||T1||/||T2|| : 2.5864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.893787 |
| 1 1 | 3 2 | 15 | | -0.253406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.200140 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.206756 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.095529 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.123853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.186543
Printed all double excitations greater than 0.072124
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= 0.140061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111206 3.026064
2 0.140203 3.815105
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= 0.140203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111205 3.026051
2 0.140202 3.815100
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 -104.778996338114325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4714 %
Double Excitation Contribution : 14.5286 %
||T1||/||T2|| : 2.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.274761 |
| 1 1 | 3 2 | 15 | | 0.811760 |
| 1 1 | 4 2 | 16 | | -0.220055 |
| 1 1 | 6 2 | 18 | | 0.246829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.140921 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.078370 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.093897 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.106455 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.183512 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096426 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.096973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.184901
Printed all double excitations greater than 0.076233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2644 %
Double Excitation Contribution : 8.7356 %
||T1||/||T2|| : 3.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.944937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.157344 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174162 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.120153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191065
Printed all double excitations greater than 0.059112
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111223 3.026529
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.807975810857840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5436 %
Double Excitation Contribution : 14.4564 %
||T1||/||T2|| : 2.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.275017 |
| 1 1 | 3 2 | 15 | | 0.812055 |
| 1 1 | 4 2 | 16 | | -0.220148 |
| 1 1 | 6 2 | 18 | | 0.246773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.140478 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.077750 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.093629 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.106052 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.183145 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096319 |
| 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.096915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.184980
Printed all double excitations greater than 0.076043
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.204873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0718577519 1.9553488955
2 0.1151958655 3.1346389564
3 0.2003627602 5.4521480490
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.847340939835775
@@ 1 2 -104.804002826203714
@@ 1 3 -104.718835931542898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.2117 % / 1.1545 %
||T1||/||T2|| : 8.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.395492 |
| 1 1 | 3 2 | 15 | | 0.820367 |
| 1 1 | 4 2 | 16 | | -0.263360 |
| 1 1 | 6 2 | 18 | | 0.281591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024336 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055588 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1981 %
Double Excitation Contribution (+/-): 0.0304 % / 0.7715 %
||T1||/||T2|| : 11.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.955278 |
| 1 1 | 2 2 | 14 | | -0.199843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.054790 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042669 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.019722 |
| 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.023484 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.020302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0168 % / 2.1844 %
||T1||/||T2|| : 6.6654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.870410 |
| 1 1 | 3 2 | 15 | | -0.442266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.064128 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.103205 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.030963 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.041467 |
| 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.036268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029673
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= 0.200363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071859 1.955390
2 0.115198 3.134706
3 0.200369 5.452328
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.718829336079835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.2117 % / 1.1545 %
||T1||/||T2|| : 8.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.395495 |
| 1 1 | 3 2 | 15 | | 0.820376 |
| 1 1 | 4 2 | 16 | | -0.263351 |
| 1 1 | 6 2 | 18 | | 0.281585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024332 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055585 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1981 %
Double Excitation Contribution (+/-): 0.0304 % / 0.7715 %
||T1||/||T2|| : 11.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.955278 |
| 1 1 | 2 2 | 14 | | -0.199849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.054790 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042670 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.019722 |
| 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.023484 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.020302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0168 % / 2.1845 %
||T1||/||T2|| : 6.6654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.870408 |
| 1 1 | 3 2 | 15 | | -0.442264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.064129 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.103206 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.030963 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.041467 |
| 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.036268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029674
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= 0.115198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071925 1.957189
2 0.115286 3.137100
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.803912402391504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6428 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1458 %
||T1||/||T2|| : 8.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.395704 |
| 1 1 | 3 2 | 15 | | 0.820652 |
| 1 1 | 4 2 | 16 | | -0.263121 |
| 1 1 | 6 2 | 18 | | 0.281294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024096 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055181 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2042 %
Double Excitation Contribution (+/-): 0.0304 % / 0.7653 %
||T1||/||T2|| : 11.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.955345 |
| 1 1 | 2 2 | 14 | | -0.199736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.054585 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042292 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.019583 |
| 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.023468 |
| 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.020267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017841
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.071925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071938 1.957521
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.847261112020718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6428 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1458 %
||T1||/||T2|| : 8.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.395704 |
| 1 1 | 3 2 | 15 | | 0.820652 |
| 1 1 | 4 2 | 16 | | -0.263121 |
| 1 1 | 6 2 | 18 | | 0.281294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024096 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055181 |
| 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.305606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1439715375 3.9176648215
2 0.2574818353 7.0064371474
3 0.2666800992 7.2567346393
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.775227154264883
@@ 2 2 -104.661716856439725
@@ 2 3 -104.652518592580464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4402 %
Double Excitation Contribution : 14.5598 %
||T1||/||T2|| : 2.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.906112 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123420 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.208683 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.229980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.184868
Printed all double excitations greater than 0.076315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7135 %
Double Excitation Contribution : 51.2865 %
||T1||/||T2|| : 0.9746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.375472 |
| 2 1 | 2 2 | 7 | | 0.584520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.252220 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.214092 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.521601 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.192453 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.208753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.139590
Printed all double excitations greater than 0.143229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2935 %
Double Excitation Contribution : 57.7065 %
||T1||/||T2|| : 0.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.169281 |
| 2 1 | 2 2 | 7 | | -0.623423 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.195693 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.581799 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.231418 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.287234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.130067
Printed all double excitations greater than 0.151930
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= 0.266680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144114 3.921539
2 0.257738 7.013402
3 0.266998 7.265382
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= 0.266998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144113 3.921509
2 0.257736 7.013350
3 0.266995 7.265314
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.652203294153821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5114 %
Double Excitation Contribution : 14.4886 %
||T1||/||T2|| : 2.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.906496 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123503 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.208386 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.228998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.184945
Printed all double excitations greater than 0.076128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0622 %
Double Excitation Contribution : 49.9378 %
||T1||/||T2|| : 1.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.371319 |
| 2 1 | 2 2 | 7 | | 0.598653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253572 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.212114 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.512463 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.188683 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.203629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.141509
Printed all double excitations greater than 0.141333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1018 %
Double Excitation Contribution : 58.8982 %
||T1||/||T2|| : 0.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.172799 |
| 2 1 | 2 2 | 7 | | -0.612740 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.196343 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.589356 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.234128 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.289568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.128221
Printed all double excitations greater than 0.153490
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= 0.257736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144146 3.922404
2 0.257796 7.014986
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.661402677486095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5259 %
Double Excitation Contribution : 14.4741 %
||T1||/||T2|| : 2.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.906574 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123576 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.208329 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.228765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.184960
Printed all double excitations greater than 0.076090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3691 %
Double Excitation Contribution : 49.6309 %
||T1||/||T2|| : 1.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.370388 |
| 2 1 | 2 2 | 7 | | 0.601819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253785 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.211561 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.510482 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.187859 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.202453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.141942
Printed all double excitations greater than 0.140898
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144534 3.932962
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144533 3.932933
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.774666061567672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7322 %
Double Excitation Contribution : 14.2678 %
||T1||/||T2|| : 2.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.907684 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123629 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.207424 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.225981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.185183
Printed all double excitations greater than 0.075545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.290243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174600194 3.1962497171
2 0.2194961308 5.9727935480
3 0.2524877783 6.8705419443
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.801738672340434
@@ 2 2 -104.699702560928756
@@ 2 3 -104.666710913414832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0177 %
Double Excitation Contribution (+/-): 0.0234 % / 0.9589 %
||T1||/||T2|| : 10.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.883127 |
| 2 1 | 2 2 | 7 | | -0.451403 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049304 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053819 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.034677 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2780 %
Double Excitation Contribution (+/-): 0.0448 % / 16.6772 %
||T1||/||T2|| : 2.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.221360 |
| 2 1 | 2 2 | 7 | | 0.874819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.089950 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.131842 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.322695 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.112906 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.120542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.182514
Printed all double excitations greater than 0.081785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8278 %
Double Excitation Contribution (+/-): 0.1141 % / 28.0581 %
||T1||/||T2|| : 1.5967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.569367 |
| 2 1 | 2 2 | 7 | | 0.592902 |
| 2 1 | 3 2 | 8 | | -0.204549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.131920 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.187291 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.106664 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.386886 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.141149 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.150562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.169503
Printed all double excitations greater than 0.106155
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= 0.252488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117494 3.197183
2 0.219744 5.979536
3 0.252797 6.878951
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= 0.252797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117494 3.197175
2 0.219742 5.979484
3 0.252794 6.878886
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.666404282694913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.0234 % / 0.9565 %
||T1||/||T2|| : 10.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.883044 |
| 2 1 | 2 2 | 7 | | -0.451591 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049302 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053731 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.034458 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5948 %
Double Excitation Contribution (+/-): 0.0438 % / 16.3615 %
||T1||/||T2|| : 2.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.226330 |
| 2 1 | 2 2 | 7 | | 0.875257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088610 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.130998 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.319598 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.111769 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.119162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.182860
Printed all double excitations greater than 0.081007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2926 %
Double Excitation Contribution (+/-): 0.1152 % / 28.5922 %
||T1||/||T2|| : 1.5759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.568039 |
| 2 1 | 2 2 | 7 | | 0.589589 |
| 2 1 | 3 2 | 8 | | -0.204729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.132311 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.188607 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.108364 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.391168 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.142652 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.151900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.168870
Printed all double excitations greater than 0.107159
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= 0.219742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117524 3.197986
2 0.219966 5.985591
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= 0.219966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117524 3.197982
2 0.219966 5.985572
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.699232975799902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0221 %
Double Excitation Contribution (+/-): 0.0235 % / 0.9545 %
||T1||/||T2|| : 10.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.882975 |
| 2 1 | 2 2 | 7 | | -0.451744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049319 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053659 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.034268 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8359 %
Double Excitation Contribution (+/-): 0.0431 % / 16.1211 %
||T1||/||T2|| : 2.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.230262 |
| 2 1 | 2 2 | 7 | | 0.875550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088090 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.130369 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.317117 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.110774 |
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.117968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.183124
Printed all double excitations greater than 0.080409
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117627 3.200784
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117627 3.200782
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.801572101338579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.0235 % / 0.9432 %
||T1||/||T2|| : 10.1215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.882848 |
| 2 1 | 2 2 | 7 | | -0.452117 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049020 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053375 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.033814 |
| 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.305606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1439715375 3.9176648215
2 0.2574818353 7.0064371474
3 0.2666800992 7.2567346393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.775227154264883
@@ 3 2 -104.661716856439725
@@ 3 3 -104.652518592580464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4402 %
Double Excitation Contribution : 14.5598 %
||T1||/||T2|| : 2.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.906112 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123420 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.208683 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.229980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.184868
Printed all double excitations greater than 0.076315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7135 %
Double Excitation Contribution : 51.2865 %
||T1||/||T2|| : 0.9746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.375472 |
| 3 1 | 2 2 | 7 | | 0.584520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.252220 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.214092 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.521601 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.192453 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.208753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.139590
Printed all double excitations greater than 0.143229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2935 %
Double Excitation Contribution : 57.7065 %
||T1||/||T2|| : 0.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.169281 |
| 3 1 | 2 2 | 7 | | -0.623423 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.195693 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.581799 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.231418 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.287234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.130067
Printed all double excitations greater than 0.151930
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= 0.266680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144114 3.921539
2 0.257738 7.013402
3 0.266998 7.265382
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= 0.266998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144113 3.921509
2 0.257736 7.013350
3 0.266995 7.265314
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.652203294153821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5114 %
Double Excitation Contribution : 14.4886 %
||T1||/||T2|| : 2.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.906496 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123503 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.208386 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.228998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.184945
Printed all double excitations greater than 0.076128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0622 %
Double Excitation Contribution : 49.9378 %
||T1||/||T2|| : 1.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.371319 |
| 3 1 | 2 2 | 7 | | 0.598653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253572 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.212114 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.512463 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.188683 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.203629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.141509
Printed all double excitations greater than 0.141333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1018 %
Double Excitation Contribution : 58.8982 %
||T1||/||T2|| : 0.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.172799 |
| 3 1 | 2 2 | 7 | | -0.612740 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.196343 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.589356 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.234128 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.289568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.128221
Printed all double excitations greater than 0.153490
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= 0.257736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144146 3.922404
2 0.257796 7.014986
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.661402677486095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5259 %
Double Excitation Contribution : 14.4741 %
||T1||/||T2|| : 2.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.906574 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123576 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.208329 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.228765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.184960
Printed all double excitations greater than 0.076090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3691 %
Double Excitation Contribution : 49.6309 %
||T1||/||T2|| : 1.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.370388 |
| 3 1 | 2 2 | 7 | | 0.601819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253785 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.211561 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.510482 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.187859 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.202453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.141942
Printed all double excitations greater than 0.140898
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144534 3.932962
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144533 3.932933
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.774666061567686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7322 %
Double Excitation Contribution : 14.2678 %
||T1||/||T2|| : 2.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.907684 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123629 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.207424 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.225981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.185183
Printed all double excitations greater than 0.075545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.290243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174600194 3.1962497171
2 0.2194961308 5.9727935480
3 0.2524877783 6.8705419443
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.801738672340434
@@ 3 2 -104.699702560928756
@@ 3 3 -104.666710913414846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0177 %
Double Excitation Contribution (+/-): 0.0234 % / 0.9589 %
||T1||/||T2|| : 10.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.883127 |
| 3 1 | 2 2 | 7 | | -0.451403 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049304 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053819 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.034677 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2780 %
Double Excitation Contribution (+/-): 0.0448 % / 16.6772 %
||T1||/||T2|| : 2.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.221360 |
| 3 1 | 2 2 | 7 | | 0.874819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.089950 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.131842 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.322695 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.112906 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.120542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.182514
Printed all double excitations greater than 0.081785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8278 %
Double Excitation Contribution (+/-): 0.1141 % / 28.0581 %
||T1||/||T2|| : 1.5967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.569367 |
| 3 1 | 2 2 | 7 | | 0.592902 |
| 3 1 | 3 2 | 8 | | -0.204549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.131920 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.187291 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.106664 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.386886 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.141149 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.150562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.169503
Printed all double excitations greater than 0.106155
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= 0.252488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117494 3.197183
2 0.219744 5.979536
3 0.252797 6.878951
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= 0.252797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117494 3.197175
2 0.219742 5.979484
3 0.252794 6.878886
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.666404282694913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.0234 % / 0.9565 %
||T1||/||T2|| : 10.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.883044 |
| 3 1 | 2 2 | 7 | | -0.451591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049302 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053731 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.034458 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5948 %
Double Excitation Contribution (+/-): 0.0438 % / 16.3615 %
||T1||/||T2|| : 2.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.226330 |
| 3 1 | 2 2 | 7 | | 0.875257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088610 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.130998 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.319598 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.111769 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.119162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.182860
Printed all double excitations greater than 0.081007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2926 %
Double Excitation Contribution (+/-): 0.1152 % / 28.5922 %
||T1||/||T2|| : 1.5759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.568039 |
| 3 1 | 2 2 | 7 | | 0.589589 |
| 3 1 | 3 2 | 8 | | -0.204729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.132311 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.188607 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.108364 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.391168 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.142652 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.151900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.168870
Printed all double excitations greater than 0.107159
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= 0.219742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117524 3.197986
2 0.219966 5.985591
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= 0.219966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117524 3.197982
2 0.219966 5.985572
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.699232975799916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0221 %
Double Excitation Contribution (+/-): 0.0235 % / 0.9545 %
||T1||/||T2|| : 10.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.882975 |
| 3 1 | 2 2 | 7 | | -0.451744 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049319 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053659 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.034268 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8359 %
Double Excitation Contribution (+/-): 0.0431 % / 16.1211 %
||T1||/||T2|| : 2.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.230262 |
| 3 1 | 2 2 | 7 | | 0.875550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088090 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.130369 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.317117 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.110774 |
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.117968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.183124
Printed all double excitations greater than 0.080409
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117627 3.200784
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117627 3.200782
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.801572101338579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.0235 % / 0.9432 %
||T1||/||T2|| : 10.1215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.882848 |
| 3 1 | 2 2 | 7 | | -0.452117 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049020 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053375 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.033814 |
| 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.444460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3054860917 8.3126994133
2 0.3780290070 10.2866925517
3 0.4303328950 11.7099537440
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.613712599990507
@@ 4 2 -104.541169684748809
@@ 4 3 -104.488865796737358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7735 %
Double Excitation Contribution : 59.2265 %
||T1||/||T2|| : 0.8297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.638484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.452063 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.376237 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.376237 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.275874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.127708
Printed all double excitations greater than 0.153918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3836 %
Double Excitation Contribution : 65.6164 %
||T1||/||T2|| : 0.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.586195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.511218 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.268509 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.268509 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.237148 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.390829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.117275
Printed all double excitations greater than 0.162008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0057 %
Double Excitation Contribution : 99.9943 %
||T1||/||T2|| : 0.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.004889 |
| 3 2 | 1 1 | 5 | | 0.004889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.678425 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.678425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.430333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305531 8.313908
2 0.378128 10.289380
3 0.430410 11.712041
Converged root to diff. -0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.488789076505299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8170 %
Double Excitation Contribution : 59.1830 %
||T1||/||T2|| : 0.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.638825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.451797 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.376108 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.376108 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.275896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.127776
Printed all double excitations greater than 0.153861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3899 %
Double Excitation Contribution : 65.6101 %
||T1||/||T2|| : 0.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.586249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.511264 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.268611 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.268611 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.237101 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.390634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.117286
Printed all double excitations greater than 0.162000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0057 %
Double Excitation Contribution : 99.9943 %
||T1||/||T2|| : 0.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.004889 |
| 3 2 | 1 1 | 5 | | 0.004889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.678425 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.678425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.378128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305694 8.318358
2 0.378483 10.299036
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= 0.378483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305693 8.318329
2 0.378480 10.298974
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.540718360117339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9715 %
Double Excitation Contribution : 59.0285 %
||T1||/||T2|| : 0.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.640033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.450818 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.375652 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.375652 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.275942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.128018
Printed all double excitations greater than 0.153660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4280 %
Double Excitation Contribution : 65.5720 %
||T1||/||T2|| : 0.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.586574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.511612 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.268969 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.268969 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.236748 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.389613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.117351
Printed all double excitations greater than 0.161953
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305913 8.324326
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305913 8.324309
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.613285965017511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1673 %
Double Excitation Contribution : 58.8327 %
||T1||/||T2|| : 0.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.641560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.449497 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.375065 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.375065 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.276116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.128323
Printed all double excitations greater than 0.153405
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.448404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3275568527 8.9132753682
2 0.3415175418 9.2931650430
3 0.4343486503 11.8192280043
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.591641839083437
@@ 4 2 -104.577681149985679
@@ 4 3 -104.484850041441121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0346 %
Double Excitation Contribution (+/-): 0.1057 % / 99.8596 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.010878 |
| 2 3 | 2 1 | 11 | | -0.007320 |
| 3 2 | 1 1 | 5 | | -0.010878 |
| 3 2 | 2 1 | 6 | | 0.007320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664858 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477498 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477498 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.256788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.003723
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.0186 % / 1.2576 %
||T1||/||T2|| : 8.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.993471 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.052389 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.062677 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.061501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5011 %
Double Excitation Contribution (+/-): 0.0796 % / 99.4193 %
||T1||/||T2|| : 0.0710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.069149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.668344 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.668342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.014157
Printed all double excitations greater than 0.199498
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= 0.434349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327639 8.915502
2 0.341529 9.293488
3 0.434425 11.821295
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.484774069044889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0348 %
Double Excitation Contribution (+/-): 0.1058 % / 99.8595 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.010899 |
| 2 3 | 2 1 | 11 | | -0.007326 |
| 3 2 | 1 1 | 5 | | -0.010900 |
| 3 2 | 2 1 | 6 | | 0.007326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664850 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477499 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477499 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.256791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.003729
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.0186 % / 1.2576 %
||T1||/||T2|| : 8.7955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.993471 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.052388 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.062677 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.061501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5019 %
Double Excitation Contribution (+/-): 0.0796 % / 99.4185 %
||T1||/||T2|| : 0.0710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.069209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.668341 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.668340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.014169
Printed all double excitations greater than 0.199497
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= 0.341529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328158 8.929622
2 0.341679 9.297555
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= 0.341679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328157 8.929601
2 0.341679 9.297552
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.577519940339542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution (+/-): 0.1061 % / 99.8585 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.010998 |
| 2 3 | 2 1 | 11 | | -0.007377 |
| 3 2 | 1 1 | 5 | | -0.010998 |
| 3 2 | 2 1 | 6 | | 0.007377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664304 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477689 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477689 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.257148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.003760
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7411 %
Double Excitation Contribution (+/-): 0.0186 % / 1.2403 %
||T1||/||T2|| : 8.8564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.993558 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.052206 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.062351 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.060716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022440
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328229 8.931567
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.590969630968388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution (+/-): 0.1061 % / 99.8585 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.010998 |
| 2 3 | 2 1 | 11 | | -0.007377 |
| 3 2 | 1 1 | 5 | | -0.010998 |
| 3 2 | 2 1 | 6 | | 0.007377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664304 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477689 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477689 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.257148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.003760
Printed all double excitations greater than 0.199965
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.7328139067
Total MP2 energy: -104.8893707460
Total CC2 energy: -104.9048890366
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1061812 | 2.88934 | 23304.072 | 91.77 |
| ^1A1 | 2 | 0.1480893 | 4.02971 | 32501.845 | 96.08 |
| ^1A1 | 3 | 0.2260647 | 6.15153 | 49615.464 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0769373 | 2.09357 | 16885.775 | 99.49 |
| ^3A1 | 2 | 0.1154172 | 3.14066 | 25331.153 | 99.68 |
| ^3A1 | 3 | 0.2063292 | 5.61450 | 45284.029 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1569385 | 4.27051 | 34444.020 | 95.51 |
| ^1B1 | 2 | 0.2733919 | 7.43937 | 60002.593 | 96.52 |
| ^1B1 | 3 | 0.3883473 | 10.56747 | 85232.371 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1185008 | 3.22457 | 26007.921 | 99.62 |
| ^3B1 | 2 | 0.2355764 | 6.41036 | 51703.040 | 99.36 |
| ^3B1 | 3 | 0.3619574 | 9.84936 | 79440.459 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1569385 | 4.27051 | 34444.020 | 95.51 |
| ^1B2 | 2 | 0.2733919 | 7.43937 | 60002.593 | 96.52 |
| ^1B2 | 3 | 0.3883473 | 10.56747 | 85232.371 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1185008 | 3.22457 | 26007.921 | 99.62 |
| ^3B2 | 2 | 0.2355764 | 6.41036 | 51703.040 | 99.36 |
| ^3B2 | 3 | 0.3619574 | 9.84936 | 79440.459 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3602804 | 9.80373 | 79072.416 | 94.52 |
| ^1A2 | 2 | 0.5733438 | 15.60148 | 125834.426 | 1.33 |
| ^1A2 | 3 | 0.7132863 | 19.40951 | 156548.239 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3444642 | 9.37335 | 75601.143 | 99.75 |
| ^3A2 | 2 | 0.5706311 | 15.52766 | 125239.044 | 0.05 |
| ^3A2 | 3 | 0.7132853 | 19.40948 | 156548.029 | 0.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7987078702
2 ^1A1 -104.7567997318
3 ^1A1 -104.6788243449
1 ^3A1 -104.8279517848
2 ^3A1 -104.7894718083
3 ^3A1 -104.6985598161
1 ^1B1 -104.7479505315
2 ^1B1 -104.6314971045
3 ^1B1 -104.5165417759
1 ^3B1 -104.7863882304
2 ^3B1 -104.6693126486
3 ^3B1 -104.5429316706
1 ^1B2 -104.7479505315
2 ^1B2 -104.6314971045
3 ^1B2 -104.5165417759
1 ^3B2 -104.7863882304
2 ^3B2 -104.6693126486
3 ^3B2 -104.5429316706
1 ^1A2 -104.5446085946
2 ^1A2 -104.3315452010
3 ^1A2 -104.1916027700
1 ^3A2 -104.5604248826
2 ^3A2 -104.3342579594
3 ^3A2 -104.1916037269
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9048890366
Total CCSD energy: -104.9155344996
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1112043 | 3.02602 | 24406.533 | 90.80 |
| ^1A1 | 2 | 0.1430985 | 3.89391 | 31406.488 | 93.00 |
| ^1A1 | 3 | 0.2213020 | 6.02193 | 48570.171 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0711638 | 1.93647 | 15618.659 | 98.90 |
| ^3A1 | 2 | 0.1156036 | 3.14573 | 25372.055 | 99.41 |
| ^3A1 | 3 | 0.2048731 | 5.57488 | 44964.455 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1512094 | 4.11462 | 33186.631 | 90.15 |
| ^1B1 | 2 | 0.2667734 | 7.25927 | 58549.992 | 89.52 |
| ^1B1 | 3 | 0.3056062 | 8.31597 | 67072.816 | 5.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177390 | 3.20384 | 25840.730 | 99.23 |
| ^3B1 | 2 | 0.2306305 | 6.27577 | 50617.534 | 96.66 |
| ^3B1 | 3 | 0.2902426 | 7.89790 | 63700.876 | 22.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1512094 | 4.11462 | 33186.631 | 90.15 |
| ^1B2 | 2 | 0.2667734 | 7.25927 | 58549.992 | 89.52 |
| ^1B2 | 3 | 0.3056062 | 8.31597 | 67072.816 | 5.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177390 | 3.20384 | 25840.730 | 99.23 |
| ^3B2 | 2 | 0.2306305 | 6.27577 | 50617.534 | 96.66 |
| ^3B2 | 3 | 0.2902426 | 7.89790 | 63700.876 | 22.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3126362 | 8.50726 | 68615.703 | 49.43 |
| ^1A2 | 2 | 0.3963130 | 10.78422 | 86980.640 | 35.65 |
| ^1A2 | 3 | 0.4444596 | 12.09436 | 97547.606 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3428128 | 9.32841 | 75238.719 | 0.05 |
| ^3A2 | 2 | 0.3432838 | 9.34123 | 75342.090 | 99.12 |
| ^3A2 | 3 | 0.4484035 | 12.20168 | 98413.201 | 0.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8043301505
2 ^1A1 -104.7724360096
3 ^1A1 -104.6942325162
1 ^3A1 -104.8443706511
2 ^3A1 -104.7999309096
3 ^3A1 -104.7106613672
1 ^1B1 -104.7643250801
2 ^1B1 -104.6487611039
3 ^1B1 -104.6099282621
1 ^3B1 -104.7977954698
2 ^3B1 -104.6849040428
3 ^3B1 -104.6252919484
1 ^1B2 -104.7643250801
2 ^1B2 -104.6487611039
3 ^1B2 -104.6099282621
1 ^3B2 -104.7977954698
2 ^3B2 -104.6849040428
3 ^3B2 -104.6252919484
1 ^1A2 -104.6028983482
2 ^1A2 -104.5192215387
3 ^1A2 -104.4710748983
1 ^3A2 -104.5727216669
2 ^3A2 -104.5722506754
3 ^3A2 -104.4671309584
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9155344996
Total CC3 energy: -104.9191986917
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1112229 | 3.02653 | 24410.601 | 85.54 |
| ^1A1 | 2 | 0.1402024 | 3.81510 | 30770.860 | 91.26 |
| ^1A1 | 3 | 0.2121776 | 5.77365 | 46567.600 | 87.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0719376 | 1.95752 | 15788.474 | 98.64 |
| ^3A1 | 2 | 0.1152863 | 3.13710 | 25302.416 | 99.20 |
| ^3A1 | 3 | 0.2003694 | 5.45233 | 43975.990 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1445326 | 3.93293 | 31721.245 | 85.73 |
| ^1B1 | 2 | 0.2577960 | 7.01499 | 56579.685 | 50.37 |
| ^1B1 | 3 | 0.2669954 | 7.26531 | 58598.716 | 41.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1176266 | 3.20078 | 25816.052 | 99.03 |
| ^3B1 | 2 | 0.2199657 | 5.98557 | 48276.894 | 83.84 |
| ^3B1 | 3 | 0.2527944 | 6.87889 | 55481.959 | 71.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1445326 | 3.93293 | 31721.245 | 85.73 |
| ^1B2 | 2 | 0.2577960 | 7.01499 | 56579.685 | 50.37 |
| ^1B2 | 3 | 0.2669954 | 7.26531 | 58598.716 | 41.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1176266 | 3.20078 | 25816.052 | 99.03 |
| ^3B2 | 2 | 0.2199657 | 5.98557 | 48276.894 | 83.84 |
| ^3B2 | 3 | 0.2527944 | 6.87889 | 55481.959 | 71.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3059127 | 8.32431 | 67140.082 | 41.17 |
| ^1A2 | 2 | 0.3784803 | 10.29897 | 83066.830 | 34.43 |
| ^1A2 | 3 | 0.4304096 | 11.71204 | 94463.991 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3282291 | 8.93157 | 72037.951 | 0.04 |
| ^3A2 | 2 | 0.3416788 | 9.29755 | 74989.817 | 98.74 |
| ^3A2 | 3 | 0.4344246 | 11.82130 | 95345.183 | 0.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8079758109
2 ^1A1 -104.7789963381
3 ^1A1 -104.7070210942
1 ^3A1 -104.8472611120
2 ^3A1 -104.8039124024
3 ^3A1 -104.7188293361
1 ^1B1 -104.7746660616
2 ^1B1 -104.6614026775
3 ^1B1 -104.6522032942
1 ^3B1 -104.8015721013
2 ^3B1 -104.6992329758
3 ^3B1 -104.6664042827
1 ^1B2 -104.7746660616
2 ^1B2 -104.6614026775
3 ^1B2 -104.6522032942
1 ^3B2 -104.8015721013
2 ^3B2 -104.6992329758
3 ^3B2 -104.6664042827
1 ^1A2 -104.6132859650
2 ^1A2 -104.5407183601
3 ^1A2 -104.4887890765
1 ^3A2 -104.5909696310
2 ^3A2 -104.5775199403
3 ^3A2 -104.4847740690
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 562.718 92.195
Date and time (Linux) : Wed Oct 9 16:45:22 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 23 seconds
Total wall time used in DALTON: 1 minute 32 seconds
Date and time (Linux) : Wed Oct 9 16:45:22 2019
Host name : nazare077.cluster
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