loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8270 lines
334 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 16:34:16 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 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: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.394731 -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 16:34:16 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.047 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 16:34:16 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0024 -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 : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:34:16 2019
Host name : nazare076.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -104.9235931651308391
Iter. 1: Coupled cluster CC2 energy : -104.9235845047849125
Iter. 2: Coupled cluster CC2 energy : -104.9291945383663318
Iter. 3: Coupled cluster CC2 energy : -104.9337754851876809
Iter. 4: Coupled cluster CC2 energy : -104.9386501786377295
Iter. 5: Coupled cluster CC2 energy : -104.9384109514505212
Iter. 6: Coupled cluster CC2 energy : -104.9384089877337516
Iter. 7: Coupled cluster CC2 energy : -104.9385260063751701
Iter. 8: Coupled cluster CC2 energy : -104.9385144936058936
Iter. 9: Coupled cluster CC2 energy : -104.9385133095179157
Iter. 10: Coupled cluster CC2 energy : -104.9385142314363009
Iter. 11: Coupled cluster CC2 energy : -104.9385145575654548
Iter. 12: Coupled cluster CC2 energy : -104.9385151956877564
Iter. 13: Coupled cluster CC2 energy : -104.9385156044498615
Iter. 14: Coupled cluster CC2 energy : -104.9385158625199352
Iter. 15: Coupled cluster CC2 energy : -104.9385159261683640
Iter. 16: Coupled cluster CC2 energy : -104.9385159319529492
CC2 energy converged to within 0.10D-07 is -104.938515931953
Final 2-norm of the CC vector function: 4.24967869D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.7328139067
Total MP2 energy: -104.9235931651
Total CC2 energy: -104.9385159320
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1050656610 2.8589820695
2 0.1469964812 3.9999777270
3 0.2252774811 6.1301120920
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.833450270925240
@@ 1 2 -104.791519450768547
@@ 1 3 -104.713238450855229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8844 %
Double Excitation Contribution : 8.1156 %
||T1||/||T2|| : 3.3648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.287922 |
| 1 1 | 3 4 | 39 | | 0.825776 |
| 1 1 | 4 4 | 40 | | -0.231320 |
| 1 1 | 6 4 | 42 | | 0.255116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.074427 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.076344 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.156086 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.095229 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.098547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1090 %
Double Excitation Contribution : 3.8910 %
||T1||/||T2|| : 4.9699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.970069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.121830 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.106441 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.048478 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.046347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7068 %
Double Excitation Contribution : 2.2932 %
||T1||/||T2|| : 6.5274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.944193 |
| 1 1 | 3 4 | 39 | | -0.280038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.038205 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.100816 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.037775 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.048973 |
| 1 1 1 1 | 7 2 4 4 | 43 38 | 941 | 0.031313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030287
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0774077532 2.1063721138
2 0.1147517225 3.1225532109
3 0.2054172703 5.5896882661
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.861108178729197
@@ 1 2 -104.823764209409305
@@ 1 3 -104.733098661631232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.1752 % / 0.3607 %
||T1||/||T2|| : 13.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.413603 |
| 1 1 | 3 4 | 39 | | 0.834750 |
| 1 1 | 4 4 | 40 | | -0.240161 |
| 1 1 | 6 4 | 42 | | 0.249826 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 6 1 4 | 52 42 | (-) 1368 | -0.016237 |
| 3 1 3 1 | 4 6 1 4 | 57 42 | (-) 1638 | -0.016237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6641 %
Double Excitation Contribution (+/-): 0.0363 % / 0.2995 %
||T1||/||T2|| : 17.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.959450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.033939 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.019639 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.013788 |
| 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.017347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4778 %
Double Excitation Contribution (+/-): 0.0315 % / 0.4907 %
||T1||/||T2|| : 13.8026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.874259 |
| 1 1 | 3 4 | 39 | | -0.444392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.039378 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.029653 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.015793 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.020281 |
| 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.027149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561194253 4.2482256643
2 0.2724612116 7.4140467113
3 0.3873925539 10.5414876242
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.782396506658614
@@ 2 2 -104.666054720347461
@@ 2 3 -104.551123378056317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5494 %
Double Excitation Contribution : 4.4506 %
||T1||/||T2|| : 4.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.962299 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.102355 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.125529 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.071542 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | 913 | 0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5365 %
Double Excitation Contribution : 3.4635 %
||T1||/||T2|| : 5.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.967937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.044524 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.088193 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.046147 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.039488 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.064603 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.066234 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | 0.046147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7243 %
Double Excitation Contribution : 5.2757 %
||T1||/||T2|| : 4.2373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.971420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.108775 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | -0.055035 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.047163 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.130960 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.047007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045938
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
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 0.1174861357 3.1969603766
2 0.2346655226 6.3855736956
3 0.3607949653 9.8177304212
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.821029796298433
@@ 2 2 -104.703850409377793
@@ 2 3 -104.577720966673382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6196 %
Double Excitation Contribution (+/-): 0.0303 % / 0.3501 %
||T1||/||T2|| : 16.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.880003 |
| 2 1 | 2 4 | 17 | | -0.463350 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.030980 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.030493 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.013472 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.014340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199619
Printed all double excitations greater than 0.012335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3634 %
Double Excitation Contribution (+/-): 0.0286 % / 0.6080 %
||T1||/||T2|| : 12.4932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.461542 |
| 2 1 | 2 4 | 17 | | 0.864926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.030572 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.033867 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.028714 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.030851 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.025969 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.016507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6328 %
Double Excitation Contribution (+/-): 0.0310 % / 0.3362 %
||T1||/||T2|| : 16.4732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | -0.980710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.012357 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.028285 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.026944 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.019600 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.012172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012119
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561194253 4.2482256643
2 0.2724612116 7.4140467113
3 0.3873925539 10.5414876242
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.782396506658614
@@ 3 2 -104.666054720347461
@@ 3 3 -104.551123378056317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5494 %
Double Excitation Contribution : 4.4506 %
||T1||/||T2|| : 4.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.962299 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.102355 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.125529 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.071542 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | 913 | 0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5365 %
Double Excitation Contribution : 3.4635 %
||T1||/||T2|| : 5.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.967937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.044524 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.088193 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.046147 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.039488 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.064603 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.066234 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | 0.046147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7243 %
Double Excitation Contribution : 5.2757 %
||T1||/||T2|| : 4.2373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.971420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.108775 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | -0.055035 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | -0.047163 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.130960 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.047007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045938
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
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 0.1174861357 3.1969603766
2 0.2346655226 6.3855736956
3 0.3607949653 9.8177304212
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.821029796298433
@@ 3 2 -104.703850409377779
@@ 3 3 -104.577720966673397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6196 %
Double Excitation Contribution (+/-): 0.0303 % / 0.3501 %
||T1||/||T2|| : 16.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.880003 |
| 3 1 | 2 4 | 17 | | -0.463350 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.030980 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.030493 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.013472 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.014340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199619
Printed all double excitations greater than 0.012335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3634 %
Double Excitation Contribution (+/-): 0.0286 % / 0.6080 %
||T1||/||T2|| : 12.4932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.461542 |
| 3 1 | 2 4 | 17 | | 0.864926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.030572 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.033867 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.028714 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.030851 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.025969 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.016507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6328 %
Double Excitation Contribution (+/-): 0.0310 % / 0.3362 %
||T1||/||T2|| : 16.4732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | -0.980710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.012357 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.028285 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.026944 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.019600 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.012172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012119
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.544
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.578
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3594250732 9.7804537618
2 0.5733434395 15.6014686154
3 0.7132801121 19.4093391786
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.579090858744365
@@ 4 2 -104.365172492491851
@@ 4 3 -104.225235819892958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5100 %
Double Excitation Contribution : 5.4900 %
||T1||/||T2|| : 4.1491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.972078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.108852 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.084861 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.084861 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.098529 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.061572 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.089120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046861
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 : 1.3149 %
Double Excitation Contribution : 98.6851 %
||T1||/||T2|| : 0.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.114065 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.992264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.022934
Printed all double excitations greater than 0.198681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0500 %
Double Excitation Contribution : 99.9500 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.015063 |
| 2 3 | 2 1 | 15 | | -0.004775 |
| 3 2 | 1 1 | 9 | | 0.015068 |
| 3 2 | 2 1 | 10 | | 0.004772 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.706917 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.706914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004472
Printed all double excitations greater than 0.199950
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
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 0.3433992534 9.3443690203
2 0.5706290495 15.5276063069
3 0.7132782188 19.4092876614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.595116678601997
@@ 4 2 -104.367886882468440
@@ 4 3 -104.225237713115760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7421 %
Double Excitation Contribution (+/-): 0.0242 % / 0.2337 %
||T1||/||T2|| : 19.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.998575 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.022989 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.025822 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.018647 |
| 3 1 2 1 | 5 10 1 2 | 13 22 | (-) 1547 | -0.010400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199742
Printed all double excitations greater than 0.010157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0547 %
Double Excitation Contribution (+/-): 0.0006 % / 99.9447 %
||T1||/||T2|| : 0.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016442 |
| 3 2 | 1 1 | 9 | | -0.016443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004680
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2636 %
Double Excitation Contribution (+/-): 0.0032 % / 99.7332 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.046281 |
| 3 2 | 2 1 | 10 | | -0.020348 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.998639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010269
Printed all double excitations greater than 0.199736
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -104.9385159319529492
Iter. 1: Coupled cluster CCSD energy : -104.9454806596317979
Iter. 2: Coupled cluster CCSD energy : -104.9488347332879812
Iter. 3: Coupled cluster CCSD energy : -104.9498448777773945
Iter. 4: Coupled cluster CCSD energy : -104.9491220988539339
Iter. 5: Coupled cluster CCSD energy : -104.9486749044906873
Iter. 6: Coupled cluster CCSD energy : -104.9485132408121189
Iter. 7: Coupled cluster CCSD energy : -104.9484692630124556
Iter. 8: Coupled cluster CCSD energy : -104.9484621638500386
Iter. 9: Coupled cluster CCSD energy : -104.9484629029289096
Iter. 10: Coupled cluster CCSD energy : -104.9484626933837745
Iter. 11: Coupled cluster CCSD energy : -104.9484629678773473
Iter. 12: Coupled cluster CCSD energy : -104.9484628333819103
Iter. 13: Coupled cluster CCSD energy : -104.9484627952132030
Iter. 14: Coupled cluster CCSD energy : -104.9484626365088218
Iter. 15: Coupled cluster CCSD energy : -104.9484625654564667
Iter. 16: Coupled cluster CCSD energy : -104.9484625745401587
CCSD energy converged to within 0.10D-07 is -104.948462574540
Final 2-norm of the CC vector function: 1.87714036D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9385159320
Total CCSD energy: -104.9484625745
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1123702606 3.0577503337
2 0.1419468609 3.8625705696
3 0.2207814458 6.0077687469
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.836092313987720
@@ 1 2 -104.806515713629324
@@ 1 3 -104.727681128783658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7172 %
Double Excitation Contribution : 8.2828 %
||T1||/||T2|| : 3.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.281049 |
| 1 1 | 3 4 | 39 | | 0.830111 |
| 1 1 | 4 4 | 40 | | -0.232588 |
| 1 1 | 6 4 | 42 | | 0.238586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.090752 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.069594 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.066243 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.134438 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.079377 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.079831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0899 %
Double Excitation Contribution : 6.9101 %
||T1||/||T2|| : 3.6704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.950420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.151094 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.153400 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.081722 |
| 1 1 1 1 | 7 1 4 4 | 43 37 | 940 | 0.056187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192966
Printed all double excitations greater than 0.052574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1464 %
Double Excitation Contribution : 5.8536 %
||T1||/||T2|| : 4.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.926676 |
| 1 1 | 3 4 | 39 | | -0.274143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.053608 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.158256 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.085480 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.050635 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.064022 |
| 1 1 1 1 | 7 2 4 4 | 43 38 | 941 | 0.058208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.194058
Printed all double excitations greater than 0.048388
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0732391206 1.9929378494
2 0.1146496856 3.1197766455
3 0.2038479272 5.5469842685
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.875223453956536
@@ 1 2 -104.833812888898791
@@ 1 3 -104.744614647301887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9470 %
Double Excitation Contribution (+/-): 0.2007 % / 0.8523 %
||T1||/||T2|| : 9.6935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.406466 |
| 1 1 | 3 4 | 39 | | 0.831160 |
| 1 1 | 4 4 | 40 | | -0.245769 |
| 1 1 | 6 4 | 42 | | 0.262900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.040101 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.034514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3881 %
Double Excitation Contribution (+/-): 0.0325 % / 0.5794 %
||T1||/||T2|| : 12.7450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.959103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.047220 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.030911 |
| 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.022514 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.017501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.0211 % / 1.1623 %
||T1||/||T2|| : 9.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.875878 |
| 1 1 | 3 4 | 39 | | -0.436478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.059522 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.061316 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.021880 |
| 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.036082 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | 0.022022 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | 0.022022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1505272979 4.0960561385
2 0.2660678311 7.2400739787
3 0.3146297804 8.5615118393
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.797935276594330
@@ 2 2 -104.682394743413369
@@ 2 3 -104.633832794105345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5513 %
Double Excitation Contribution : 9.4487 %
||T1||/||T2|| : 3.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.933458 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.129531 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.178468 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.148218 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | 913 | 0.063815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4983 %
Double Excitation Contribution : 9.5017 %
||T1||/||T2|| : 3.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.931053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.181332 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.066884 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.099751 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.084135 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.096936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190261
Printed all double excitations greater than 0.061650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3462 %
Double Excitation Contribution : 95.6538 %
||T1||/||T2|| : 0.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.136282 |
| 2 1 | 2 4 | 17 | | -0.137300 |
| 2 1 | 3 4 | 18 | | -0.076028 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.219832 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.792618 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.296248 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.280775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.041695
Printed all double excitations greater than 0.195605
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1163859911 3.1670239192
2 0.2300615963 6.2602944886
3 0.2987998457 8.1307574044
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.832076583485488
@@ 2 2 -104.718400978250514
@@ 2 3 -104.649662728798631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.0255 % / 0.7254 %
||T1||/||T2|| : 11.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.876425 |
| 2 1 | 2 4 | 17 | | -0.466704 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.046534 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.044536 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.018937 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.020774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3129 %
Double Excitation Contribution (+/-): 0.0181 % / 2.6690 %
||T1||/||T2|| : 6.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.440560 |
| 2 1 | 2 4 | 17 | | 0.866485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052962 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.043997 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.065371 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.110011 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.035083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9796 %
Double Excitation Contribution (+/-): 0.1760 % / 80.8444 %
||T1||/||T2|| : 0.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.288892 |
| 2 1 | 2 4 | 17 | | 0.226967 |
| 2 1 | 3 4 | 18 | | -0.231398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.279037 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.252122 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.714019 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.239904 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.202719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.087131
Printed all double excitations greater than 0.180023
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1505272979 4.0960561385
2 0.2660678311 7.2400739787
3 0.3146297804 8.5615118393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.797935276594330
@@ 3 2 -104.682394743413383
@@ 3 3 -104.633832794105345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5513 %
Double Excitation Contribution : 9.4487 %
||T1||/||T2|| : 3.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.933458 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.129531 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.178468 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.148218 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | 913 | 0.063815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4983 %
Double Excitation Contribution : 9.5017 %
||T1||/||T2|| : 3.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.931053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.181332 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.066884 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.099751 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.084135 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.096936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190261
Printed all double excitations greater than 0.061650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3462 %
Double Excitation Contribution : 95.6538 %
||T1||/||T2|| : 0.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.136282 |
| 3 1 | 2 4 | 17 | | -0.137300 |
| 3 1 | 3 4 | 18 | | -0.076028 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.219832 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.792618 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.296248 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.280775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.041695
Printed all double excitations greater than 0.195605
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1163859911 3.1670239192
2 0.2300615963 6.2602944886
3 0.2987998457 8.1307574044
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.832076583485488
@@ 3 2 -104.718400978250529
@@ 3 3 -104.649662728798631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.0255 % / 0.7254 %
||T1||/||T2|| : 11.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.876425 |
| 3 1 | 2 4 | 17 | | -0.466704 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.046534 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.044536 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.018937 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.020774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3129 %
Double Excitation Contribution (+/-): 0.0181 % / 2.6690 %
||T1||/||T2|| : 6.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.440560 |
| 3 1 | 2 4 | 17 | | 0.866485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052962 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.043997 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.065371 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.110011 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.035083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9796 %
Double Excitation Contribution (+/-): 0.1760 % / 80.8444 %
||T1||/||T2|| : 0.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.288892 |
| 3 1 | 2 4 | 17 | | 0.226967 |
| 3 1 | 3 4 | 18 | | -0.231398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.279037 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.252122 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.714019 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.239904 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.202719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.087131
Printed all double excitations greater than 0.180023
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3133567736 8.5268715617
2 0.3983687254 10.8401644448
3 0.4471807010 12.1684058659
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.635105800924052
@@ 4 2 -104.550093849113722
@@ 4 3 -104.501281873550468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.2849 %
Double Excitation Contribution : 48.7151 %
||T1||/||T2|| : 1.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.716064 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.390153 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.340630 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.340630 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.270229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.143227
Printed all double excitations greater than 0.139592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2330 %
Double Excitation Contribution : 65.7670 %
||T1||/||T2|| : 0.7215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.584884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.559664 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.295897 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.295897 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.206437 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.301837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.117018
Printed all double excitations greater than 0.162194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0088 %
Double Excitation Contribution : 99.9912 %
||T1||/||T2|| : 0.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006076 |
| 2 3 | 2 1 | 15 | | -0.002357 |
| 3 2 | 1 1 | 9 | | 0.006076 |
| 3 2 | 2 1 | 10 | | 0.002357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.675287 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.204084 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.675287 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.204084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3419373127 9.3045875924
2 0.3456613349 9.4059233904
3 0.4511273361 12.2757992695
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.606525261810305
@@ 4 2 -104.602801239644393
@@ 4 3 -104.497335238467869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1364 %
Double Excitation Contribution (+/-): 0.0213 % / 0.8422 %
||T1||/||T2|| : 10.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.995536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.050499 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.050812 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.039001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0510 %
Double Excitation Contribution (+/-): 0.1031 % / 99.8459 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.013339 |
| 2 3 | 2 1 | 15 | | -0.008710 |
| 3 2 | 1 1 | 9 | | -0.013343 |
| 3 2 | 2 1 | 10 | | 0.008700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.654873 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.479778 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.479777 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.262604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.004518
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9420 %
Double Excitation Contribution (+/-): 0.0742 % / 98.9838 %
||T1||/||T2|| : 0.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.095247 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.664791 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.200303 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.664786 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.200330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.019412
Printed all double excitations greater than 0.199056
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -104.9484625745401587
Iter. 1: Coupled cluster CC3 energy : -104.9525012860722057
Iter. 2: Coupled cluster CC3 energy : -104.9521031658714776
Iter. 3: Coupled cluster CC3 energy : -104.9525346467428335
Iter. 4: Coupled cluster CC3 energy : -104.9526178850303069
Iter. 5: Coupled cluster CC3 energy : -104.9525967481545194
Iter. 6: Coupled cluster CC3 energy : -104.9525995734852728
Iter. 7: Coupled cluster CC3 energy : -104.9526039467613430
Iter. 8: Coupled cluster CC3 energy : -104.9526074579900126
Iter. 9: Coupled cluster CC3 energy : -104.9526074440576906
Iter. 10: Coupled cluster CC3 energy : -104.9526086666492688
Iter. 11: Coupled cluster CC3 energy : -104.9526096406001443
Iter. 12: Coupled cluster CC3 energy : -104.9526100432827320
Iter. 13: Coupled cluster CC3 energy : -104.9526101159563467
Iter. 14: Coupled cluster CC3 energy : -104.9526101540307081
Iter. 15: Coupled cluster CC3 energy : -104.9526101660534749
Iter. 16: Coupled cluster CC3 energy : -104.9526101652159298
CC3 energy converged to within 0.10D-07 is -104.952610165216
Final 2-norm of the CC vector function: 3.53298304D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9484625745
Total CC3 energy: -104.9526101652
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.220781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1116204824 3.0373478322
2 0.1389904972 3.7821238216
3 0.2121387472 5.7725889559
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.840989682818346
@@ 1 2 -104.813619667989101
@@ 1 3 -104.740471418016980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2052 %
Double Excitation Contribution : 13.7948 %
||T1||/||T2|| : 2.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.273363 |
| 1 1 | 3 4 | 39 | | 0.817108 |
| 1 1 | 4 4 | 40 | | -0.218869 |
| 1 1 | 6 4 | 42 | | 0.245355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.138028 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.075226 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.092181 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100855 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.175714 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092458 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.094091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185693
Printed all double excitations greater than 0.074283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9867 %
Double Excitation Contribution : 9.0133 %
||T1||/||T2|| : 3.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.943082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157526 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.177469 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.126804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6036 %
Double Excitation Contribution : 12.3964 %
||T1||/||T2|| : 2.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.897786 |
| 1 1 | 3 4 | 39 | | -0.250776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.199063 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.197201 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.090092 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.118002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.187194
Printed all double excitations greater than 0.070417
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= 0.212139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111628 3.037562
2 0.139003 3.782455
3 0.212174 5.773550
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.740436099016335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2258 %
Double Excitation Contribution : 13.7742 %
||T1||/||T2|| : 2.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.273420 |
| 1 1 | 3 4 | 39 | | 0.817176 |
| 1 1 | 4 4 | 40 | | -0.218930 |
| 1 1 | 6 4 | 42 | | 0.245329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.137897 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.075090 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.092088 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100755 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.175573 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092410 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.094035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185716
Printed all double excitations greater than 0.074227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9865 %
Double Excitation Contribution : 9.0135 %
||T1||/||T2|| : 3.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.943079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157528 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.177473 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.126811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.060045
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 : 87.6209 %
Double Excitation Contribution : 12.3791 %
||T1||/||T2|| : 2.6605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.897869 |
| 1 1 | 3 4 | 39 | | -0.250808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.199010 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.196996 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.089970 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.117834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.187212
Printed all double excitations greater than 0.070368
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= 0.139003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111683 3.039039
2 0.139147 3.786385
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= 0.139147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111682 3.039026
2 0.139147 3.786380
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 -104.813463269235143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4170 %
Double Excitation Contribution : 13.5830 %
||T1||/||T2|| : 2.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.273726 |
| 1 1 | 3 4 | 39 | | 0.817907 |
| 1 1 | 4 4 | 40 | | -0.219400 |
| 1 1 | 6 4 | 42 | | 0.245116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.136435 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.091478 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099652 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.174482 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092168 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.093838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185921
Printed all double excitations greater than 0.073710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0497 %
Double Excitation Contribution : 8.9503 %
||T1||/||T2|| : 3.1895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.943357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157255 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.176941 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.125656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190840
Printed all double excitations greater than 0.059834
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111703 3.039591
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.840907230309469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4847 %
Double Excitation Contribution : 13.5153 %
||T1||/||T2|| : 2.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.273958 |
| 1 1 | 3 4 | 39 | | 0.818183 |
| 1 1 | 4 4 | 40 | | -0.219476 |
| 1 1 | 6 4 | 42 | | 0.245050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.135977 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.091219 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099262 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | 900 | 0.174127 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | 901 | -0.092061 |
| 1 1 1 1 | 6 6 4 4 | 42 42 | 903 | 0.093781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.185994
Printed all double excitations greater than 0.073526
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.203848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0739237389 2.0115672607
2 0.1147051843 3.1212868420
3 0.1999640059 5.4412973930
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.878686426342028
@@ 1 2 -104.837904980872963
@@ 1 3 -104.752646159304959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6446 %
Double Excitation Contribution (+/-): 0.2103 % / 1.1451 %
||T1||/||T2|| : 8.5311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.401588 |
| 1 1 | 3 4 | 39 | | 0.823657 |
| 1 1 | 4 4 | 40 | | -0.256326 |
| 1 1 | 6 4 | 42 | | 0.273196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023478 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054659 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1348 %
Double Excitation Contribution (+/-): 0.0329 % / 0.8323 %
||T1||/||T2|| : 10.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.957862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.056672 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.046545 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.020660 |
| 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.023578 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.019611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8619 %
Double Excitation Contribution (+/-): 0.0199 % / 2.1182 %
||T1||/||T2|| : 6.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.870028 |
| 1 1 | 3 4 | 39 | | -0.443411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.064537 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.101018 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.029420 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.039540 |
| 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.036501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029244
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= 0.199964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073925 2.011602
2 0.114707 3.121337
3 0.199969 5.441437
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.752641024295315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6447 %
Double Excitation Contribution (+/-): 0.2103 % / 1.1450 %
||T1||/||T2|| : 8.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.401591 |
| 1 1 | 3 4 | 39 | | 0.823664 |
| 1 1 | 4 4 | 40 | | -0.256317 |
| 1 1 | 6 4 | 42 | | 0.273190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023474 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054656 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1348 %
Double Excitation Contribution (+/-): 0.0329 % / 0.8323 %
||T1||/||T2|| : 10.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.957861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.056671 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.046545 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.020660 |
| 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.023578 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.019611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8619 %
Double Excitation Contribution (+/-): 0.0199 % / 2.1182 %
||T1||/||T2|| : 6.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.870027 |
| 1 1 | 3 4 | 39 | | -0.443410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.064538 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.101018 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.029420 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.039540 |
| 1 1 1 1 | 7 2 4 4 | 43 38 | (-) 941 | 0.036501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029245
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= 0.114707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073990 2.013376
2 0.114791 3.123627
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.837818974975775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution (+/-): 0.2101 % / 1.1356 %
||T1||/||T2|| : 8.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.401819 |
| 1 1 | 3 4 | 39 | | 0.823930 |
| 1 1 | 4 4 | 40 | | -0.256036 |
| 1 1 | 6 4 | 42 | | 0.272854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023216 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054212 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1419 %
Double Excitation Contribution (+/-): 0.0329 % / 0.8252 %
||T1||/||T2|| : 10.7487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.957931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.056452 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.046145 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.020510 |
| 1 1 1 1 | 7 1 4 4 | 43 37 | (-) 940 | 0.023560 |
| 1 1 1 1 | 6 4 4 4 | 42 40 | (-) 901 | -0.019574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018527
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.073990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074002 2.013687
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.878608533627826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution (+/-): 0.2101 % / 1.1356 %
||T1||/||T2|| : 8.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.401819 |
| 1 1 | 3 4 | 39 | | 0.823930 |
| 1 1 | 4 4 | 40 | | -0.256036 |
| 1 1 | 6 4 | 42 | | 0.272854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.023216 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.054212 |
| 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.040718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023200
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.314630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434728740 3.9040954978
2 0.2571890138 6.9984690694
3 0.2662659027 7.2454637794
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.809137291227216
@@ 2 2 -104.695421151403039
@@ 2 3 -104.686344262552694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3742 %
Double Excitation Contribution : 14.6258 %
||T1||/||T2|| : 2.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.905665 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125139 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.209818 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.230036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.184796
Printed all double excitations greater than 0.076487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7772 %
Double Excitation Contribution : 49.2228 %
||T1||/||T2|| : 1.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.369492 |
| 2 1 | 2 4 | 17 | | 0.606100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.255707 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.209271 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.510397 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.184425 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.199245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.142516
Printed all double excitations greater than 0.140318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3081 %
Double Excitation Contribution : 59.6919 %
||T1||/||T2|| : 0.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.175874 |
| 2 1 | 2 4 | 17 | | -0.605485 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.198083 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.596139 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.232302 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.288362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.126977
Printed all double excitations greater than 0.154521
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= 0.266266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143651 3.908941
2 0.257520 7.007464
3 0.266715 7.257697
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= 0.266715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143649 3.908897
2 0.257517 7.007388
3 0.266711 7.257587
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.685898748063778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4692 %
Double Excitation Contribution : 14.5308 %
||T1||/||T2|| : 2.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.906177 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125239 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.209422 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.228718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.184899
Printed all double excitations greater than 0.076239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7478 %
Double Excitation Contribution : 47.2522 %
||T1||/||T2|| : 1.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.363567 |
| 2 1 | 2 4 | 17 | | 0.625752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257359 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.206286 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.496622 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.178852 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.191736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.145255
Printed all double excitations greater than 0.137481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6072 %
Double Excitation Contribution : 61.3928 %
||T1||/||T2|| : 0.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.181012 |
| 2 1 | 2 4 | 17 | | -0.589638 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.198892 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.606671 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.236014 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.291529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.124269
Printed all double excitations greater than 0.156707
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= 0.257517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143679 3.909711
2 0.257580 7.009097
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.695030572815909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4767 %
Double Excitation Contribution : 14.5233 %
||T1||/||T2|| : 2.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.906247 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125286 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.209412 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.228595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.184907
Printed all double excitations greater than 0.076219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7314 %
Double Excitation Contribution : 47.2686 %
||T1||/||T2|| : 1.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.363171 |
| 2 1 | 2 4 | 17 | | 0.625852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257401 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.206237 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.496743 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.178889 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | 0.191767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.145233
Printed all double excitations greater than 0.137504
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144072 3.920388
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144071 3.920358
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 -104.808539639480543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7071 %
Double Excitation Contribution : 14.2929 %
||T1||/||T2|| : 2.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.907457 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.125328 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.208363 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.225465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.185156
Printed all double excitations greater than 0.075612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.298800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1165909114 3.1726000853
2 0.2190152815 5.9597089726
3 0.2521907332 6.8624589351
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.836019253824588
@@ 2 2 -104.733594883721366
@@ 2 3 -104.700419432022088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0029 %
Double Excitation Contribution (+/-): 0.0258 % / 0.9713 %
||T1||/||T2|| : 9.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881788 |
| 2 1 | 2 4 | 17 | | -0.453748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049421 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.054274 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.035453 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0980 %
Double Excitation Contribution (+/-): 0.0444 % / 15.8576 %
||T1||/||T2|| : 2.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.234674 |
| 2 1 | 2 4 | 17 | | 0.875550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.085508 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.130585 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.315588 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.108287 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.115566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.183410
Printed all double excitations greater than 0.079755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0789 %
Double Excitation Contribution (+/-): 0.1167 % / 28.8045 %
||T1||/||T2|| : 1.5677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.569098 |
| 2 1 | 2 4 | 17 | | 0.587297 |
| 2 1 | 3 4 | 18 | | -0.203193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.133792 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.189530 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.110103 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.394650 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.140870 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.150631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.168617
Printed all double excitations greater than 0.107557
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= 0.252191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116630 3.173659
2 0.219344 5.968661
3 0.252618 6.874098
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= 0.252618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116630 3.173650
2 0.219341 5.968585
3 0.252615 6.873996
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.699995438211644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0063 %
Double Excitation Contribution (+/-): 0.0258 % / 0.9679 %
||T1||/||T2|| : 9.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881682 |
| 2 1 | 2 4 | 17 | | -0.453989 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049414 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.054156 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.035167 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5125 %
Double Excitation Contribution (+/-): 0.0432 % / 15.4444 %
||T1||/||T2|| : 2.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.241026 |
| 2 1 | 2 4 | 17 | | 0.876064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.083843 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.129399 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.311369 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.106777 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.113655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.183861
Printed all double excitations greater than 0.078708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3338 %
Double Excitation Contribution (+/-): 0.1183 % / 29.5479 %
||T1||/||T2|| : 1.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.567317 |
| 2 1 | 2 4 | 17 | | 0.582592 |
| 2 1 | 3 4 | 18 | | -0.203379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.134324 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.191304 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.112460 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.400549 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.142889 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | -0.152422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.167731
Printed all double excitations greater than 0.108933
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= 0.219341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116655 3.174350
2 0.219572 5.974865
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= 0.219572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116655 3.174347
2 0.219572 5.974846
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 -104.733038623721384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0081 %
Double Excitation Contribution (+/-): 0.0259 % / 0.9660 %
||T1||/||T2|| : 9.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881620 |
| 2 1 | 2 4 | 17 | | -0.454127 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049431 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.054086 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.034981 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7966 %
Double Excitation Contribution (+/-): 0.0424 % / 15.1610 %
||T1||/||T2|| : 2.3617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.245301 |
| 2 1 | 2 4 | 17 | | 0.876426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.082902 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.128596 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.308379 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.105637 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.112337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.184170
Printed all double excitations greater than 0.077983
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116755 3.177057
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.835855482081385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.0258 % / 0.9538 %
||T1||/||T2|| : 10.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881454 |
| 2 1 | 2 4 | 17 | | -0.454583 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.049163 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.053775 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.034437 |
| 1 1 2 1 | 9 3 1 3 | 29 27 | (-) 913 | -0.021918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.314630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434728740 3.9040954978
2 0.2571890138 6.9984690694
3 0.2662659027 7.2454637794
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.809137291227216
@@ 3 2 -104.695421151403039
@@ 3 3 -104.686344262552694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3742 %
Double Excitation Contribution : 14.6258 %
||T1||/||T2|| : 2.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.905665 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125139 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.209818 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.230036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.184796
Printed all double excitations greater than 0.076487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7772 %
Double Excitation Contribution : 49.2228 %
||T1||/||T2|| : 1.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.369492 |
| 3 1 | 2 4 | 17 | | 0.606100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.255707 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.209271 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.510397 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.184425 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.199245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.142516
Printed all double excitations greater than 0.140318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3081 %
Double Excitation Contribution : 59.6919 %
||T1||/||T2|| : 0.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.175874 |
| 3 1 | 2 4 | 17 | | -0.605485 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.198083 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.596139 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.232302 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.288362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.126977
Printed all double excitations greater than 0.154521
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= 0.266266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143651 3.908941
2 0.257520 7.007464
3 0.266715 7.257697
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= 0.266715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143649 3.908897
2 0.257517 7.007388
3 0.266711 7.257587
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.685898748063778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4692 %
Double Excitation Contribution : 14.5308 %
||T1||/||T2|| : 2.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.906177 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125239 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.209422 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.228718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.184899
Printed all double excitations greater than 0.076239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7478 %
Double Excitation Contribution : 47.2522 %
||T1||/||T2|| : 1.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.363567 |
| 3 1 | 2 4 | 17 | | 0.625752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257359 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.206286 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.496622 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.178852 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.191736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.145255
Printed all double excitations greater than 0.137481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6072 %
Double Excitation Contribution : 61.3928 %
||T1||/||T2|| : 0.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.181012 |
| 3 1 | 2 4 | 17 | | -0.589638 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.198892 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.606671 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.236014 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.291529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.124269
Printed all double excitations greater than 0.156707
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= 0.257517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143679 3.909711
2 0.257580 7.009097
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.695030572815924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4767 %
Double Excitation Contribution : 14.5233 %
||T1||/||T2|| : 2.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.906247 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125286 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.209412 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.228595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.184907
Printed all double excitations greater than 0.076219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7314 %
Double Excitation Contribution : 47.2686 %
||T1||/||T2|| : 1.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.363171 |
| 3 1 | 2 4 | 17 | | 0.625852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.257401 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.206237 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.496743 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.178889 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | 0.191767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.145233
Printed all double excitations greater than 0.137504
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144072 3.920388
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144071 3.920358
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 -104.808539639480543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7071 %
Double Excitation Contribution : 14.2929 %
||T1||/||T2|| : 2.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.907457 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.125328 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.208363 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.225465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.185156
Printed all double excitations greater than 0.075612
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.298800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1165909114 3.1726000853
2 0.2190152815 5.9597089726
3 0.2521907332 6.8624589351
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.836019253824588
@@ 3 2 -104.733594883721366
@@ 3 3 -104.700419432022088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0029 %
Double Excitation Contribution (+/-): 0.0258 % / 0.9713 %
||T1||/||T2|| : 9.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881788 |
| 3 1 | 2 4 | 17 | | -0.453748 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049421 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.054274 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.035453 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0980 %
Double Excitation Contribution (+/-): 0.0444 % / 15.8576 %
||T1||/||T2|| : 2.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.234674 |
| 3 1 | 2 4 | 17 | | 0.875550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.085508 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.130585 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.315588 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.108287 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.115566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.183410
Printed all double excitations greater than 0.079755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0789 %
Double Excitation Contribution (+/-): 0.1167 % / 28.8045 %
||T1||/||T2|| : 1.5677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.569098 |
| 3 1 | 2 4 | 17 | | 0.587297 |
| 3 1 | 3 4 | 18 | | -0.203193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.133792 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.189530 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.110103 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.394650 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.140870 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.150631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.168617
Printed all double excitations greater than 0.107557
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= 0.252191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116630 3.173659
2 0.219344 5.968661
3 0.252618 6.874098
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= 0.252618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116630 3.173650
2 0.219341 5.968585
3 0.252615 6.873996
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.699995438211644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0063 %
Double Excitation Contribution (+/-): 0.0258 % / 0.9679 %
||T1||/||T2|| : 9.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881682 |
| 3 1 | 2 4 | 17 | | -0.453989 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049414 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.054156 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.035167 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5125 %
Double Excitation Contribution (+/-): 0.0432 % / 15.4444 %
||T1||/||T2|| : 2.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.241026 |
| 3 1 | 2 4 | 17 | | 0.876064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.083843 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.129399 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.311369 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.106777 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.113655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.183861
Printed all double excitations greater than 0.078708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3338 %
Double Excitation Contribution (+/-): 0.1183 % / 29.5479 %
||T1||/||T2|| : 1.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.567317 |
| 3 1 | 2 4 | 17 | | 0.582592 |
| 3 1 | 3 4 | 18 | | -0.203379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.134324 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.191304 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.112460 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.400549 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.142889 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | -0.152422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.167731
Printed all double excitations greater than 0.108933
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= 0.219341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116655 3.174350
2 0.219572 5.974865
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= 0.219572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116655 3.174347
2 0.219572 5.974846
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 -104.733038623721384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0081 %
Double Excitation Contribution (+/-): 0.0259 % / 0.9660 %
||T1||/||T2|| : 9.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881620 |
| 3 1 | 2 4 | 17 | | -0.454127 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049431 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.054086 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.034981 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7966 %
Double Excitation Contribution (+/-): 0.0424 % / 15.1610 %
||T1||/||T2|| : 2.3617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.245301 |
| 3 1 | 2 4 | 17 | | 0.876426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.082902 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.128596 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.308379 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.105637 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.112337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.184170
Printed all double excitations greater than 0.077983
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116755 3.177057
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.835855482081385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.0258 % / 0.9538 %
||T1||/||T2|| : 10.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881454 |
| 3 1 | 2 4 | 17 | | -0.454583 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.049163 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.053775 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.034437 |
| 1 1 3 1 | 7 3 1 3 | 29 27 | (-) 913 | -0.021918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.447181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3037703877 8.2660127326
2 0.3771302938 10.2622373215
3 0.4282215527 11.6525011980
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.648839777467430
@@ 4 2 -104.575479871426239
@@ 4 3 -104.524388612496551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9937 %
Double Excitation Contribution : 60.0063 %
||T1||/||T2|| : 0.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.632340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.456169 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.378838 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.378838 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.126481
Printed all double excitations greater than 0.154927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1653 %
Double Excitation Contribution : 64.8347 %
||T1||/||T2|| : 0.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.592813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.512090 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.264664 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.264664 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.236820 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.385027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.118601
Printed all double excitations greater than 0.161040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0060 %
Double Excitation Contribution : 99.9940 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.005020 |
| 3 2 | 1 1 | 9 | | 0.005020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.678609 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.678609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
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= 0.428222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303839 8.267868
2 0.377270 10.266030
3 0.428337 11.655635
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= 0.428337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303838 8.267857
2 0.377269 10.266008
3 0.428336 11.655616
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.524274156201329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0571 %
Double Excitation Contribution : 59.9429 %
||T1||/||T2|| : 0.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.632841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.455790 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.378645 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.378645 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.126581
Printed all double excitations greater than 0.154846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1689 %
Double Excitation Contribution : 64.8311 %
||T1||/||T2|| : 0.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.592844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.512192 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.264853 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.264853 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.236718 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.384739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.118607
Printed all double excitations greater than 0.161036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0060 %
Double Excitation Contribution : 99.9940 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.005025 |
| 3 2 | 1 1 | 9 | | 0.005025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.678604 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.678604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
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= 0.377269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304019 8.272764
2 0.377635 10.275981
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= 0.377635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304017 8.272731
2 0.377633 10.275914
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 -104.574977281070773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2262 %
Double Excitation Contribution : 59.7738 %
||T1||/||T2|| : 0.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.634175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.454708 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.378148 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.378148 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.126848
Printed all double excitations greater than 0.154627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1865 %
Double Excitation Contribution : 64.8135 %
||T1||/||T2|| : 0.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.592992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.512835 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.265266 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.265266 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.236334 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.383484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.118636
Printed all double excitations greater than 0.161014
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304269 8.279585
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304268 8.279562
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 -104.648341835256133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4537 %
Double Excitation Contribution : 59.5463 %
||T1||/||T2|| : 0.8242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.635966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.453245 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.377463 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.377463 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | 0.276771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.127206
Printed all double excitations greater than 0.154332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.451127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3253079090 8.8520784991
2 0.3406735129 9.2701978500
3 0.4322709207 11.7626901073
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.627302256188486
@@ 4 2 -104.611936652304706
@@ 4 3 -104.520339244467038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0356 %
Double Excitation Contribution (+/-): 0.1059 % / 99.8585 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011039 |
| 2 3 | 2 1 | 15 | | -0.007406 |
| 3 2 | 1 1 | 9 | | -0.011039 |
| 3 2 | 2 1 | 10 | | 0.007406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.665126 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477481 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477481 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.256639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003773
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6943 %
Double Excitation Contribution (+/-): 0.0211 % / 1.2845 %
||T1||/||T2|| : 8.6942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.993315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.052995 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.063152 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.061992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6241 %
Double Excitation Contribution (+/-): 0.0796 % / 99.2963 %
||T1||/||T2|| : 0.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.077465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.668593 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.668592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.015800
Printed all double excitations greater than 0.199375
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= 0.432271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325431 8.855424
2 0.340688 9.270588
3 0.432386 11.765808
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= 0.432386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325430 8.855403
2 0.340688 9.270586
3 0.432385 11.765790
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.520225340691752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution (+/-): 0.1059 % / 99.8584 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011059 |
| 2 3 | 2 1 | 15 | | -0.007414 |
| 3 2 | 1 1 | 9 | | -0.011059 |
| 3 2 | 2 1 | 10 | | 0.007414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.665097 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477491 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477491 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.256651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003779
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6944 %
Double Excitation Contribution (+/-): 0.0211 % / 1.2844 %
||T1||/||T2|| : 8.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.993315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.052991 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.063151 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.061991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6252 %
Double Excitation Contribution (+/-): 0.0796 % / 99.2951 %
||T1||/||T2|| : 0.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.077530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.668585 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.668585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.015814
Printed all double excitations greater than 0.199374
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= 0.340688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326006 8.871084
2 0.340832 9.274521
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= 0.340832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326005 8.871060
2 0.340832 9.274518
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 -104.611777893246938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0364 %
Double Excitation Contribution (+/-): 0.1063 % / 99.8574 %
||T1||/||T2|| : 0.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011168 |
| 2 3 | 2 1 | 15 | | -0.007471 |
| 3 2 | 1 1 | 9 | | -0.011168 |
| 3 2 | 2 1 | 10 | | 0.007471 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.664524 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477686 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477686 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.257022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.003814
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7134 %
Double Excitation Contribution (+/-): 0.0212 % / 1.2654 %
||T1||/||T2|| : 8.7592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.993411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.052790 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.062776 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.061157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022686
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326095 8.873496
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.626515170117585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0364 %
Double Excitation Contribution (+/-): 0.1063 % / 99.8573 %
||T1||/||T2|| : 0.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011173 |
| 2 3 | 2 1 | 15 | | -0.007477 |
| 3 2 | 1 1 | 9 | | -0.011173 |
| 3 2 | 2 1 | 10 | | 0.007477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.664498 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | -0.477689 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.477689 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | 0.257066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.003816
Printed all double excitations greater than 0.199964
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.7328139067
Total MP2 energy: -104.9235931651
Total CC2 energy: -104.9385159320
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1050657 | 2.85898 | 23059.247 | 91.88 |
| ^1A1 | 2 | 0.1469965 | 3.99998 | 32261.998 | 96.11 |
| ^1A1 | 3 | 0.2252775 | 6.13011 | 49442.692 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0774078 | 2.10637 | 16989.038 | 99.46 |
| ^3A1 | 2 | 0.1147517 | 3.12255 | 25185.092 | 99.66 |
| ^3A1 | 3 | 0.2054173 | 5.58969 | 45083.879 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1561194 | 4.24823 | 34264.253 | 95.55 |
| ^1B1 | 2 | 0.2724612 | 7.41405 | 59798.323 | 96.54 |
| ^1B1 | 3 | 0.3873926 | 10.54149 | 85022.837 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1174861 | 3.19696 | 25785.226 | 99.62 |
| ^3B1 | 2 | 0.2346655 | 6.38557 | 51503.129 | 99.36 |
| ^3B1 | 3 | 0.3607950 | 9.81773 | 79185.341 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1561194 | 4.24823 | 34264.253 | 95.55 |
| ^1B2 | 2 | 0.2724612 | 7.41405 | 59798.323 | 96.54 |
| ^1B2 | 3 | 0.3873926 | 10.54149 | 85022.837 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1174861 | 3.19696 | 25785.226 | 99.62 |
| ^3B2 | 2 | 0.2346655 | 6.38557 | 51503.129 | 99.36 |
| ^3B2 | 3 | 0.3607950 | 9.81773 | 79185.341 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3594251 | 9.78045 | 78884.685 | 94.51 |
| ^1A2 | 2 | 0.5733434 | 15.60147 | 125834.339 | 1.31 |
| ^1A2 | 3 | 0.7132801 | 19.40934 | 156546.888 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3433993 | 9.34437 | 75367.424 | 99.74 |
| ^3A2 | 2 | 0.5706290 | 15.52761 | 125238.599 | 0.05 |
| ^3A2 | 3 | 0.7132782 | 19.40929 | 156546.473 | 0.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8334502709
2 ^1A1 -104.7915194508
3 ^1A1 -104.7132384509
1 ^3A1 -104.8611081787
2 ^3A1 -104.8237642094
3 ^3A1 -104.7330986616
1 ^1B1 -104.7823965067
2 ^1B1 -104.6660547203
3 ^1B1 -104.5511233781
1 ^3B1 -104.8210297963
2 ^3B1 -104.7038504094
3 ^3B1 -104.5777209667
1 ^1B2 -104.7823965067
2 ^1B2 -104.6660547203
3 ^1B2 -104.5511233781
1 ^3B2 -104.8210297963
2 ^3B2 -104.7038504094
3 ^3B2 -104.5777209667
1 ^1A2 -104.5790908587
2 ^1A2 -104.3651724925
3 ^1A2 -104.2252358199
1 ^3A2 -104.5951166786
2 ^3A2 -104.3678868825
3 ^3A2 -104.2252377131
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9385159320
Total CCSD energy: -104.9484625745
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1123703 | 3.05775 | 24662.421 | 91.72 |
| ^1A1 | 2 | 0.1419469 | 3.86257 | 31153.735 | 93.09 |
| ^1A1 | 3 | 0.2207814 | 6.00777 | 48455.926 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0732391 | 1.99294 | 16074.129 | 98.95 |
| ^3A1 | 2 | 0.1146497 | 3.11978 | 25162.697 | 99.39 |
| ^3A1 | 3 | 0.2038479 | 5.54698 | 44739.448 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1505273 | 4.09606 | 33036.923 | 90.55 |
| ^1B1 | 2 | 0.2660678 | 7.24007 | 58395.139 | 90.50 |
| ^1B1 | 3 | 0.3146298 | 8.56151 | 69053.254 | 4.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1163860 | 3.16702 | 25543.772 | 99.25 |
| ^3B1 | 2 | 0.2300616 | 6.26029 | 50492.684 | 97.31 |
| ^3B1 | 3 | 0.2987998 | 8.13076 | 65578.985 | 18.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1505273 | 4.09606 | 33036.923 | 90.55 |
| ^1B2 | 2 | 0.2660678 | 7.24007 | 58395.139 | 90.50 |
| ^1B2 | 3 | 0.3146298 | 8.56151 | 69053.254 | 4.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1163860 | 3.16702 | 25543.772 | 99.25 |
| ^3B2 | 2 | 0.2300616 | 6.26029 | 50492.684 | 97.31 |
| ^3B2 | 3 | 0.2987998 | 8.13076 | 65578.985 | 18.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3133568 | 8.52687 | 68773.862 | 51.28 |
| ^1A2 | 2 | 0.3983687 | 10.84016 | 87431.828 | 34.23 |
| ^1A2 | 3 | 0.4471807 | 12.16841 | 98144.819 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3419373 | 9.30459 | 75046.565 | 99.14 |
| ^3A2 | 2 | 0.3456613 | 9.40592 | 75863.893 | 0.05 |
| ^3A2 | 3 | 0.4511273 | 12.27580 | 99011.005 | 0.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8360923140
2 ^1A1 -104.8065157136
3 ^1A1 -104.7276811288
1 ^3A1 -104.8752234540
2 ^3A1 -104.8338128889
3 ^3A1 -104.7446146473
1 ^1B1 -104.7979352766
2 ^1B1 -104.6823947434
3 ^1B1 -104.6338327941
1 ^3B1 -104.8320765835
2 ^3B1 -104.7184009783
3 ^3B1 -104.6496627288
1 ^1B2 -104.7979352766
2 ^1B2 -104.6823947434
3 ^1B2 -104.6338327941
1 ^3B2 -104.8320765835
2 ^3B2 -104.7184009783
3 ^3B2 -104.6496627288
1 ^1A2 -104.6351058009
2 ^1A2 -104.5500938491
3 ^1A2 -104.5012818736
1 ^3A2 -104.6065252618
2 ^3A2 -104.6028012396
3 ^3A2 -104.4973352385
Total SCF energy: -104.7328139067
Total RSTAR energy: -104.9484625745
Total CC3 energy: -104.9526101652
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1117029 | 3.03959 | 24515.960 | 86.48 |
| ^1A1 | 2 | 0.1391469 | 3.78638 | 30539.213 | 91.05 |
| ^1A1 | 3 | 0.2121741 | 5.77355 | 46566.825 | 87.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0740016 | 2.01369 | 16241.481 | 98.65 |
| ^3A1 | 2 | 0.1147912 | 3.12363 | 25193.754 | 99.14 |
| ^3A1 | 3 | 0.1999691 | 5.44144 | 43888.153 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1440705 | 3.92036 | 31619.825 | 85.71 |
| ^1B1 | 2 | 0.2575796 | 7.00910 | 56532.186 | 52.73 |
| ^1B1 | 3 | 0.2667114 | 7.25759 | 58536.389 | 38.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1167547 | 3.17706 | 25624.691 | 99.02 |
| ^3B1 | 2 | 0.2195715 | 5.97485 | 48190.383 | 84.80 |
| ^3B1 | 3 | 0.2526147 | 6.87400 | 55442.524 | 70.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1440705 | 3.92036 | 31619.825 | 85.71 |
| ^1B2 | 2 | 0.2575796 | 7.00910 | 56532.186 | 52.73 |
| ^1B2 | 3 | 0.2667114 | 7.25759 | 58536.389 | 38.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1167547 | 3.17706 | 25624.691 | 99.02 |
| ^3B2 | 2 | 0.2195715 | 5.97485 | 48190.383 | 84.80 |
| ^3B2 | 3 | 0.2526147 | 6.87400 | 55442.524 | 70.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3042683 | 8.27956 | 66779.179 | 40.45 |
| ^1A2 | 2 | 0.3776329 | 10.27591 | 82880.837 | 35.19 |
| ^1A2 | 3 | 0.4283360 | 11.65562 | 94008.887 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3260950 | 8.87350 | 71569.578 | 0.04 |
| ^3A2 | 2 | 0.3408323 | 9.27452 | 74804.037 | 98.71 |
| ^3A2 | 3 | 0.4323848 | 11.76579 | 94897.499 | 0.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8409072303
2 ^1A1 -104.8134632692
3 ^1A1 -104.7404360990
1 ^3A1 -104.8786085336
2 ^3A1 -104.8378189750
3 ^3A1 -104.7526410243
1 ^1B1 -104.8085396395
2 ^1B1 -104.6950305728
3 ^1B1 -104.6858987481
1 ^3B1 -104.8358554821
2 ^3B1 -104.7330386237
3 ^3B1 -104.6999954382
1 ^1B2 -104.8085396395
2 ^1B2 -104.6950305728
3 ^1B2 -104.6858987481
1 ^3B2 -104.8358554821
2 ^3B2 -104.7330386237
3 ^3B2 -104.6999954382
1 ^1A2 -104.6483418353
2 ^1A2 -104.5749772811
3 ^1A2 -104.5242741562
1 ^3A2 -104.6265151701
2 ^3A2 -104.6117778932
3 ^3A2 -104.5202253407
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 977.940 137.779
Date and time (Linux) : Wed Oct 9 16:36:33 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 18 seconds
Total wall time used in DALTON: 2 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 16:36:33 2019
Host name : nazare076.cluster
Reference in New Issue View Git Blame Copy Permalink