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BSE-PES/Data/diatomics/BF/DZ-FC/bf_bf-17.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:37:13 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 0.62370037 Isotope 1
5 : 0.00000000 0.00000000 -1.07629963 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 B 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.640847 0.000000 1.000000 0.000000
IC 5.640847 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89592.76 MHz ( 2.988493 cm-1)
@ Nuclear repulsion energy : 26.470588235294 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B 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 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B 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 0.23180514 0.58918986 1.96532583
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
-0.120668
Huckel EWMO eigenvalues for symmetry : 2
-0.812556 -0.227344
Huckel EWMO eigenvalues for symmetry : 3
-0.812556 -0.227344
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:37:13 2019
Host name : nazare064.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 14
@ 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 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -123.375161675 2.82D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.991252
@ MULPOP B -0.02; F 0.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.745898578 8.20D-01 -3.71D-01 5 1 1 0
Virial theorem: -V/T = 1.970794
@ MULPOP B -0.31; F 0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.772250641 2.21D-01 -2.64D-02 5 1 1 0
Virial theorem: -V/T = 1.982262
@ MULPOP B -0.47; F 0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.775337836 5.54D-02 -3.09D-03 5 1 1 0
Virial theorem: -V/T = 1.979778
@ MULPOP B -0.45; F 0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.775604779 1.02D-02 -2.67D-04 5 1 1 0
Virial theorem: -V/T = 1.980248
@ MULPOP B -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 6 -123.775622222 1.44D-03 -1.74D-05 5 1 1 0
Virial theorem: -V/T = 1.980191
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 7 -123.775622612 2.83D-04 -3.90D-07 5 1 1 0
Virial theorem: -V/T = 1.980202
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 8 -123.775622620 2.71D-05 -8.33D-09 5 1 1 0
Virial theorem: -V/T = 1.980199
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 9 -123.775622620 2.16D-06 -7.86D-11 5 1 1 0
Virial theorem: -V/T = 1.980199
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 10 -123.775622620 3.45D-07 -3.98D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.775622620301 3.45D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.44878656 -7.66379724 -1.91807821 -0.99536530 -0.36076158
0.24001887 0.45860022 0.88418358 0.90789604 1.39496819
1.76619464 2.32153910 2.74977647 3.85550067 5.12563695
7.99068688
2 B1 -0.91673095 0.17172074 0.53843077 1.20693086 1.43010170
4.22878853
3 B2 -0.91673095 0.17172074 0.53843077 1.20693086 1.43010170
4.22878853
4 A2 0.88418358 3.85550067
E(LUMO) : 0.17172074 au (symmetry 2)
- E(HOMO) : -0.36076158 au (symmetry 1)
------------------------------------------
gap : 0.53248232 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.775622620301
@ Nuclear repulsion: 26.470588235294
@ Electronic energy: -150.246210855595
@ Final gradient norm: 0.000000344662
Date and time (Linux) : Wed Oct 9 15:37:13 2019
Host name : nazare064.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 B :s -0.0003 1.0065 -0.0361 0.0030 -0.0440 -0.0828 0.3187
2 B :s -0.0010 0.0394 0.4841 -0.5273 0.5617 -0.2907 1.5559
3 B :s 0.0006 -0.0182 -0.2637 0.3130 0.3270 1.1659 -2.7652
4 B :pz -0.0011 0.0261 0.4265 -0.5104 -0.5874 0.1543 -1.0104
5 B :pz 0.0008 -0.0128 -0.2128 0.2806 0.1418 1.1018 1.0120
6 B :dxx 0.0002 -0.0028 -0.0192 0.0203 0.0154 -0.0560 0.2260
7 B :dyy 0.0002 -0.0028 -0.0192 0.0203 0.0154 -0.0560 0.2260
8 B :dzz -0.0002 0.0022 0.0488 -0.0515 -0.0337 0.0080 0.1880
9 F :s 1.0010 -0.0009 0.0076 -0.0126 -0.0094 0.0276 -0.0427
10 F :s 0.0069 0.0189 0.9735 0.2214 -0.1671 -0.1872 -0.1297
11 F :s -0.0025 -0.0332 -0.3879 0.4372 0.0741 -0.8110 0.4661
12 F :pz -0.0022 -0.0166 -0.2432 0.9704 0.1016 -0.0780 0.1125
13 F :pz 0.0013 0.0152 0.1504 -0.2050 -0.0617 -0.0411 -0.3324
14 F :dxx -0.0010 -0.0005 0.0011 0.0025 0.0035 0.0161 -0.0120
15 F :dyy -0.0010 -0.0005 0.0011 0.0025 0.0035 0.0161 -0.0120
16 F :dzz -0.0006 0.0031 0.0214 -0.0219 -0.0087 0.0040 0.0078
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.2741 0.9623 -0.3204 0.1188 -1.6623 0.0000
2 B :s 0.0000 1.1753 4.4262 0.1742 -0.8586 -5.6703 0.0000
3 B :s -0.0000 -0.1007 -2.4505 1.5343 -0.1440 3.6255 -0.0000
4 B :pz 0.0000 -0.1167 0.5075 -0.8783 -1.1046 -3.5939 0.0000
5 B :pz -0.0000 0.5294 -0.7729 0.7089 0.6721 1.4351 -0.0000
6 B :dxx 0.4963 -0.4201 -0.2353 -0.4826 0.5359 0.0102 0.1039
7 B :dyy -0.4963 -0.4201 -0.2353 -0.4826 0.5359 0.0102 -0.1039
8 B :dzz -0.0000 0.4752 -0.7831 -0.7506 -0.1697 -0.7565 0.0000
9 F :s 0.0000 0.0401 -0.0506 0.3577 0.5652 -0.3070 0.0000
10 F :s 0.0000 0.2636 -0.4088 1.5387 2.2948 -0.9646 0.0000
11 F :s -0.0000 -1.3078 0.4246 -1.2281 -2.2063 5.2075 -0.0000
12 F :pz -0.0000 -0.4658 -0.5092 0.5838 -0.9756 -0.7638 -0.0000
13 F :pz 0.0000 0.5236 1.8420 -0.9987 1.2005 -1.0051 0.0000
14 F :dxx 0.0202 0.0006 -0.0327 0.0798 0.0794 0.0593 -0.5066
15 F :dyy -0.0202 0.0006 -0.0327 0.0798 0.0794 0.0593 0.5066
16 F :dzz -0.0000 0.0146 0.0016 0.0740 0.1588 -0.2845 -0.0000
Orbital 15
1 B :s -2.3630
2 B :s -7.9450
3 B :s 4.5647
4 B :pz -3.9644
5 B :pz 1.9466
6 B :dxx 0.2297
7 B :dyy 0.2297
8 B :dzz -0.2665
9 F :s -0.3810
10 F :s -1.3651
11 F :s 5.3993
12 F :pz -0.4593
13 F :pz -1.9370
14 F :dxx -0.3155
15 F :dyy -0.3155
16 F :dzz 0.6536
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3525 -0.3517 1.8040 0.9496 -0.3829 0.9734
2 B :px 0.1607 -0.8118 -1.5874 -0.1679 -0.2227 -0.4182
3 B :dxz -0.0708 -0.0239 -0.1246 1.5052 -0.1779 0.5681
4 F :px -0.9334 0.3392 -0.2482 -0.2152 -1.3172 0.1042
5 F :px 0.1051 0.2016 -0.1125 -1.2168 2.0506 -0.8086
6 F :dxz 0.0363 -0.0008 -0.0416 -0.0456 0.0474 1.0813
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3525 -0.3517 1.8040 0.9496 -0.3829 0.9734
2 B :py 0.1607 -0.8118 -1.5874 -0.1679 -0.2227 -0.4182
3 B :dyz -0.0708 -0.0239 -0.1246 1.5052 -0.1779 0.5681
4 F :py -0.9334 0.3392 -0.2482 -0.2152 -1.3172 0.1042
5 F :py 0.1051 0.2016 -0.1125 -1.2168 2.0506 -0.8086
6 F :dyz 0.0363 -0.0008 -0.0416 -0.0456 0.0474 1.0813
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9925 -0.2079
2 F :dxy -0.0404 1.0132
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:37:13 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4488
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6638
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.0123541544160446
Iter. 1: Coupled cluster CC2 energy : -124.0122275551057953
Iter. 2: Coupled cluster CC2 energy : -124.0139816994513069
Iter. 3: Coupled cluster CC2 energy : -124.0143047697480227
Iter. 4: Coupled cluster CC2 energy : -124.0142840617001951
Iter. 5: Coupled cluster CC2 energy : -124.0142821028453284
Iter. 6: Coupled cluster CC2 energy : -124.0142827811579593
Iter. 7: Coupled cluster CC2 energy : -124.0142827292937255
Iter. 8: Coupled cluster CC2 energy : -124.0142826853176246
Iter. 9: Coupled cluster CC2 energy : -124.0142826861159904
CC2 energy converged to within 0.10D-07 is -124.014282686116
Final 2-norm of the CC vector function: 2.40133323D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.7756226203
Total MP2 energy: -124.0123541544
Total CC2 energy: -124.0142826861
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3657959832 9.9538150414
2 0.5752466816 15.6532584694
3 0.6984317754 19.0052953843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.648486702913203
@@ 1 2 -123.439036004483015
@@ 1 3 -123.315850910737382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7597 %
Double Excitation Contribution : 2.2403 %
||T1||/||T2|| : 6.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.048982 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.095550 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.030713 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.040971 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.040971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2449 %
Double Excitation Contribution : 1.7551 %
||T1||/||T2|| : 7.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.982294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.052636 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.031583 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.055386 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.028261 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.031564 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.055380 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.028261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6034 %
Double Excitation Contribution : 3.3966 %
||T1||/||T2|| : 5.3330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.670413 |
| 3 3 | 1 1 | 39 | | -0.670424 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.055769 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.037030 |
| 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | 0.040109 |
| 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | -0.040107 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055774 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.037027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036860
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
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 0.3332994317 9.0695388942
2 0.4621214242 12.5749636263
3 0.6529529405 17.7677533348
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.680983254368982
@@ 1 2 -123.552161261888827
@@ 1 3 -123.361329745623621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5444 %
Double Excitation Contribution (+/-): 0.0963 % / 0.3594 %
||T1||/||T2|| : 14.7811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033100 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.021807 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019461 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8272 %
Double Excitation Contribution (+/-): 0.0290 % / 0.1438 %
||T1||/||T2|| : 24.0353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010334 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.010260 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015099 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199827
Printed all double excitations greater than 0.008314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9998 %
Double Excitation Contribution (+/-): 0.4490 % / 0.5512 %
||T1||/||T2|| : 9.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.659444 |
| 2 2 | 2 1 | 35 | | -0.218696 |
| 3 3 | 1 1 | 39 | | 0.659319 |
| 3 3 | 2 1 | 40 | | -0.218670 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021524 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038391 |
| 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020002
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970629949 8.0834952875
2 0.5511648739 14.9979591467
3 0.7431970869 20.2234214748
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.717219691261732
@@ 2 2 -123.463117812215657
@@ 2 3 -123.271085599235661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6389 %
Double Excitation Contribution : 2.3611 %
||T1||/||T2|| : 6.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.980413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052361 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.074830 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.038585 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.053510 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.038148 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.038585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7282 %
Double Excitation Contribution : 2.2718 %
||T1||/||T2|| : 6.5589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.980105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.108824 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | 499 | 0.033687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4692 %
Double Excitation Contribution : 4.5308 %
||T1||/||T2|| : 4.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.945665 |
| 2 1 | 2 2 | 7 | | 0.224412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.043599 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077108 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.043528 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.053718 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.088788 |
| 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.046416 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.054177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042571
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
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 0.1937034547 5.2709391287
2 0.5006109528 13.6223169767
3 0.7246156744 19.7177955200
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.820579231413390
@@ 2 2 -123.513671733302388
@@ 2 3 -123.289667011740278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7349 %
Double Excitation Contribution (+/-): 0.0488 % / 0.2164 %
||T1||/||T2|| : 19.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950973 |
| 2 1 | 2 3 | 12 | | -0.300293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010831 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021970 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.011025 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.011068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7537 %
Double Excitation Contribution (+/-): 0.0453 % / 0.2010 %
||T1||/||T2|| : 20.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.295071 |
| 2 1 | 2 3 | 12 | | 0.953459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013100 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010642 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015740 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015118 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.015734 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.012980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.009925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4521 %
Double Excitation Contribution (+/-): 0.5171 % / 1.0309 %
||T1||/||T2|| : 7.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.943539 |
| 2 1 | 2 2 | 7 | | 0.278604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032561 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.037712 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.024902 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.026289 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.034610 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.029106 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | 0.026285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024883
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970629949 8.0834952875
2 0.5511648739 14.9979591467
3 0.7431970869 20.2234214748
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.717219691261732
@@ 3 2 -123.463117812215657
@@ 3 3 -123.271085599235661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6389 %
Double Excitation Contribution : 2.3611 %
||T1||/||T2|| : 6.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.980413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052361 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.074830 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.038585 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.053510 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.038148 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.038585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7282 %
Double Excitation Contribution : 2.2718 %
||T1||/||T2|| : 6.5589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.980105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.108824 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | 499 | 0.033687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4692 %
Double Excitation Contribution : 4.5308 %
||T1||/||T2|| : 4.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.945665 |
| 3 1 | 2 2 | 7 | | 0.224412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.043599 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.088788 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.046416 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.054177 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077108 |
| 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.043528 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.053718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
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 0.1937034547 5.2709391287
2 0.5006109528 13.6223169767
3 0.7246156744 19.7177955200
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.820579231413390
@@ 3 2 -123.513671733302388
@@ 3 3 -123.289667011740278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7349 %
Double Excitation Contribution (+/-): 0.0488 % / 0.2164 %
||T1||/||T2|| : 19.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950973 |
| 3 1 | 2 3 | 12 | | -0.300293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010831 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021970 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.011025 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.011068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7537 %
Double Excitation Contribution (+/-): 0.0453 % / 0.2010 %
||T1||/||T2|| : 20.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.295071 |
| 3 1 | 2 3 | 12 | | 0.953459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013100 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010642 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.015740 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015118 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.015734 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.012980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.009925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4521 %
Double Excitation Contribution (+/-): 0.5171 % / 1.0309 %
||T1||/||T2|| : 7.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.943539 |
| 3 1 | 2 2 | 7 | | 0.278604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034610 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.029106 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.026285 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.037712 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | 0.026289 |
| 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | 0.024902 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024883
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6967611876 18.9598363794
2 0.6984321657 19.0053060058
3 0.8795814409 23.9346285321
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.317521498478200
@@ 4 2 -123.315850520403956
@@ 4 3 -123.134701245223610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4390 %
Double Excitation Contribution : 3.5610 %
||T1||/||T2|| : 5.2040
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 | 12 | | -0.667610 |
| 3 2 | 1 1 | 7 | | 0.667610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.050453 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | -0.037971 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | 0.037971 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.050453 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.050453 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.050453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6954 %
Double Excitation Contribution : 4.3046 %
||T1||/||T2|| : 4.7150
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 | 12 | | 0.667249 |
| 3 2 | 1 1 | 7 | | 0.667249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.066045 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.058391 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.052630 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.052630 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.058391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8060 %
Double Excitation Contribution : 14.1940 %
||T1||/||T2|| : 2.4587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.923886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.345516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.185263
Printed all double excitations greater than 0.075350
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6750464832 18.3689492128
2 0.6947853489 18.9060710724
3 0.8520002012 23.1841048219
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.339236202957949
@@ 4 2 -123.319497337215310
@@ 4 3 -123.162282484913916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9115 %
Double Excitation Contribution (+/-): 0.3026 % / 0.7859 %
||T1||/||T2|| : 9.5324
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 | 12 | | 0.664062 |
| 2 3 | 2 1 | 13 | | -0.202437 |
| 3 2 | 1 1 | 7 | | 0.664062 |
| 3 2 | 2 1 | 8 | | -0.202437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.023600 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.023600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6476 %
Double Excitation Contribution (+/-): 0.3340 % / 1.0184 %
||T1||/||T2|| : 8.5408
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 | 12 | | 0.674942 |
| 3 2 | 1 1 | 7 | | -0.674942 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.030221 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.028380 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.028380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7716 %
Double Excitation Contribution (+/-): 0.0330 % / 0.1954 %
||T1||/||T2|| : 20.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.989429 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.013999 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.013999 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013791 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.016170 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.014516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199771
Printed all double excitations greater than 0.009559
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.0142826861159904
Iter. 1: Coupled cluster CCSD energy : -124.0208166130058061
Iter. 2: Coupled cluster CCSD energy : -124.0266656501142108
Iter. 3: Coupled cluster CCSD energy : -124.0265188330217967
Iter. 4: Coupled cluster CCSD energy : -124.0264992165695190
Iter. 5: Coupled cluster CCSD energy : -124.0264969755355651
Iter. 6: Coupled cluster CCSD energy : -124.0264887667351559
Iter. 7: Coupled cluster CCSD energy : -124.0264886968805342
Iter. 8: Coupled cluster CCSD energy : -124.0264887211691018
Iter. 9: Coupled cluster CCSD energy : -124.0264887214742373
CCSD energy converged to within 0.10D-07 is -124.026488721474
Final 2-norm of the CC vector function: 9.58359070D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0142826861
Total CCSD energy: -124.0264887215
+--------------------------------------------+
! 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: 1937
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 0.3654853307 9.9453617561
2 0.5679460429 15.4545979834
3 0.5787340123 15.7481535644
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.661003390801056
@@ 1 2 -123.458542678591201
@@ 1 3 -123.447754709161117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8510 %
Double Excitation Contribution : 4.1490 %
||T1||/||T2|| : 4.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058051 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133498 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.060663 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054527 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4954 %
Double Excitation Contribution : 5.5046 %
||T1||/||T2|| : 4.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.962025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.087451 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.118527 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.067367 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.118526 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.067367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1978 %
Double Excitation Contribution : 81.8022 %
||T1||/||T2|| : 0.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | 0.293721 |
| 2 2 | 1 1 | 34 | | -0.209179 |
| 3 3 | 1 1 | 39 | | 0.209179 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.494651 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.393441 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.494651 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.393441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.085318
Printed all double excitations greater than 0.180889
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3356746374 9.1341715278
2 0.4673098229 12.7161471355
3 0.6504644301 17.7000375211
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.690814084074475
@@ 1 2 -123.559178898594368
@@ 1 3 -123.376024291419242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1675 %
Double Excitation Contribution (+/-): 0.1114 % / 0.7212 %
||T1||/||T2|| : 10.9141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048530 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033158 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026857 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4948 %
Double Excitation Contribution (+/-): 0.0343 % / 0.4709 %
||T1||/||T2|| : 14.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019329 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016642 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.036072 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.036072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6753 %
Double Excitation Contribution (+/-): 0.4772 % / 0.8475 %
||T1||/||T2|| : 8.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.655122 |
| 2 2 | 2 1 | 35 | | -0.226745 |
| 3 3 | 1 1 | 39 | | 0.655038 |
| 3 3 | 2 1 | 40 | | -0.226718 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.033410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023019
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2951498945 8.0314371781
2 0.5420232352 14.7492025027
3 0.7350199381 20.0009099368
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.731338826999860
@@ 2 2 -123.484465486311507
@@ 2 3 -123.291468783403602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3678 %
Double Excitation Contribution : 4.6322 %
||T1||/||T2|| : 4.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074500 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.111222 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051356 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.085070 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.047117 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6427 %
Double Excitation Contribution : 8.3573 %
||T1||/||T2|| : 3.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.950289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.230905 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.066405 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.092166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0667 %
Double Excitation Contribution : 84.9333 %
||T1||/||T2|| : 0.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.358331 |
| 2 1 | 1 2 | 6 | | 0.084785 |
| 2 1 | 3 3 | 13 | | 0.078876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.777698 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.454002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.077632
Printed all double excitations greater than 0.184319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1988843634 5.4119188252
2 0.5034465407 13.6994772487
3 0.7190825863 19.5672325338
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.827604358095755
@@ 2 2 -123.523042180755468
@@ 2 3 -123.307406135198917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5260 %
Double Excitation Contribution (+/-): 0.0507 % / 0.4233 %
||T1||/||T2|| : 14.4901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950847 |
| 2 1 | 2 3 | 12 | | -0.297284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018567 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033550 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020217 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.014725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3497 %
Double Excitation Contribution (+/-): 0.0661 % / 0.5842 %
||T1||/||T2|| : 12.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.288692 |
| 2 1 | 2 3 | 12 | | 0.953417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023851 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.017152 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026879 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033717 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028036 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2563 %
Double Excitation Contribution (+/-): 0.3342 % / 53.4095 %
||T1||/||T2|| : 0.9277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.617224 |
| 2 1 | 1 2 | 6 | | 0.256969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.632516 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.325082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.136024
Printed all double excitations greater than 0.146620
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2951498945 8.0314371781
2 0.5420232352 14.7492025027
3 0.7350199381 20.0009099368
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.731338826999860
@@ 3 2 -123.484465486311521
@@ 3 3 -123.291468783403602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3678 %
Double Excitation Contribution : 4.6322 %
||T1||/||T2|| : 4.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074500 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.111222 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051356 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.085070 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.047117 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6427 %
Double Excitation Contribution : 8.3573 %
||T1||/||T2|| : 3.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.950289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.230905 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.066405 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.092166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0667 %
Double Excitation Contribution : 84.9333 %
||T1||/||T2|| : 0.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.358331 |
| 3 1 | 1 2 | 6 | | 0.084785 |
| 3 1 | 3 3 | 13 | | 0.078876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.777698 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.454002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.077632
Printed all double excitations greater than 0.184319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1988843634 5.4119188252
2 0.5034465407 13.6994772487
3 0.7190825863 19.5672325338
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.827604358095755
@@ 3 2 -123.523042180755468
@@ 3 3 -123.307406135198917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5260 %
Double Excitation Contribution (+/-): 0.0507 % / 0.4233 %
||T1||/||T2|| : 14.4901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950847 |
| 3 1 | 2 3 | 12 | | -0.297284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018567 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033550 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020217 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.014725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3497 %
Double Excitation Contribution (+/-): 0.0661 % / 0.5842 %
||T1||/||T2|| : 12.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.288692 |
| 3 1 | 2 3 | 12 | | 0.953417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023851 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.017152 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.026879 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033717 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028036 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2563 %
Double Excitation Contribution (+/-): 0.3342 % / 53.4095 %
||T1||/||T2|| : 0.9277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.617224 |
| 3 1 | 1 2 | 6 | | 0.256969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.632516 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.325082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.136024
Printed all double excitations greater than 0.146620
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.5787352526 15.7481873157
2 0.6955922627 18.9280283141
3 0.7095218677 19.3070721463
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.447753468825553
@@ 4 2 -123.330896458763647
@@ 4 3 -123.316966853812815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2074 %
Double Excitation Contribution : 87.7926 %
||T1||/||T2|| : 0.3729
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 | 12 | | -0.171312 |
| 3 2 | 1 1 | 7 | | -0.171312 |
| 4 1 | 1 3 | 5 | | -0.240577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.810234 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.322232 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.322232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.069878
Printed all double excitations greater than 0.187395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4144 %
Double Excitation Contribution : 5.5856 %
||T1||/||T2|| : 4.1114
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 | 12 | | -0.658082 |
| 3 2 | 1 1 | 7 | | 0.658082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.074543 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.074543 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.048225 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.048225 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.048225 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.194334
Printed all double excitations greater than 0.047268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2942 %
Double Excitation Contribution : 11.7058 %
||T1||/||T2|| : 2.7464
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 | 12 | | 0.633110 |
| 3 2 | 1 1 | 7 | | 0.633110 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.244483 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.078248 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.078248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.187930
Printed all double excitations greater than 0.068427
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.5683202268 15.4647800464
2 0.6738798608 18.3372038035
3 0.7057205790 19.2036338198
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.458168494649996
@@ 4 2 -123.352608860677037
@@ 4 3 -123.320768142483061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0710 %
Double Excitation Contribution (+/-): 0.4217 % / 78.5073 %
||T1||/||T2|| : 0.5167
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 | 12 | | -0.310993 |
| 3 2 | 1 1 | 7 | | 0.310993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.770604 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.297395 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.297395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.091806
Printed all double excitations greater than 0.177684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5266 %
Double Excitation Contribution (+/-): 0.3112 % / 1.1622 %
||T1||/||T2|| : 8.1773
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 | 12 | | 0.660700 |
| 2 3 | 2 1 | 13 | | -0.210571 |
| 3 2 | 1 1 | 7 | | 0.660700 |
| 3 2 | 2 1 | 8 | | -0.210571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.027006 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.027006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4230 %
Double Excitation Contribution (+/-): 0.3081 % / 3.2689 %
||T1||/||T2|| : 5.1919
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 | 12 | | 0.662306 |
| 2 3 | 2 1 | 13 | | -0.199996 |
| 3 2 | 1 1 | 7 | | -0.662306 |
| 3 2 | 2 1 | 8 | | 0.199996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.133776 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.038249 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.038249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037826
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.0264887214742373
Iter. 1: Coupled cluster CC3 energy : -124.0309740211591816
Iter. 2: Coupled cluster CC3 energy : -124.0309405143888313
Iter. 3: Coupled cluster CC3 energy : -124.0311678691938511
Iter. 4: Coupled cluster CC3 energy : -124.0311892894792294
Iter. 5: Coupled cluster CC3 energy : -124.0311869404204543
Iter. 6: Coupled cluster CC3 energy : -124.0311866343385674
Iter. 7: Coupled cluster CC3 energy : -124.0311866397481850
CC3 energy converged to within 0.10D-07 is -124.031186639748
Final 2-norm of the CC vector function: 3.68325957D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0264887215
Total CC3 energy: -124.0311866397
+--------------------------------------------+
! 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: 1937
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= 0.578734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3623940240 9.8612430222
2 0.5488786607 14.9357481212
3 0.5659569459 15.4004719010
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.668792615756701
@@ 1 2 -123.482307979038097
@@ 1 3 -123.465229693856259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3112 %
Double Excitation Contribution : 4.6888 %
||T1||/||T2|| : 4.5086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065179 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138642 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061011 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060314 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7552 %
Double Excitation Contribution : 86.2448 %
||T1||/||T2|| : 0.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | 0.270332 |
| 2 2 | 1 1 | 34 | | -0.171289 |
| 3 3 | 1 1 | 39 | | 0.171289 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514927 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.396761 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514927 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.396761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.074176
Printed all double excitations greater than 0.185736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4535 %
Double Excitation Contribution : 6.5465 %
||T1||/||T2|| : 3.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.956939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089072 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.136727 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.069568 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.136727 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.069568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051172
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= 0.565957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362414 9.861799
2 0.549004 14.939163
3 0.565968 15.400765
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.465218904939306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3112 %
Double Excitation Contribution : 4.6888 %
||T1||/||T2|| : 4.5086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065179 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138642 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061011 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060314 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7603 %
Double Excitation Contribution : 86.2397 %
||T1||/||T2|| : 0.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | 0.270377 |
| 2 2 | 1 1 | 34 | | -0.171325 |
| 3 3 | 1 1 | 39 | | 0.171325 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514873 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.396799 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514873 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.396799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.074190
Printed all double excitations greater than 0.185731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4535 %
Double Excitation Contribution : 6.5465 %
||T1||/||T2|| : 3.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.956939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089072 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.136727 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.069568 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.136727 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.069568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051172
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= 0.549004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362451 9.862781
2 0.549179 14.943914
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= 0.549179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362450 9.862774
2 0.549177 14.943874
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.482009361193761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3161 %
Double Excitation Contribution : 4.6839 %
||T1||/||T2|| : 4.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065103 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138586 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061017 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060273 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7753 %
Double Excitation Contribution : 86.2247 %
||T1||/||T2|| : 0.3997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | 0.270538 |
| 2 2 | 1 1 | 34 | | -0.171408 |
| 3 3 | 1 1 | 39 | | 0.171408 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514743 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.396873 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514743 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.396873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.074230
Printed all double excitations greater than 0.185714
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362778 9.871688
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362777 9.871676
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.668409218708419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3491 %
Double Excitation Contribution : 4.6509 %
||T1||/||T2|| : 4.5278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.064628 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138269 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061008 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059943 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043132
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.650464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3324200509 9.0456097234
2 0.4673825159 12.7181252125
3 0.6524676656 17.7545483343
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.698766588875245
@@ 1 2 -123.563804123871350
@@ 1 3 -123.378718974108637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0573 %
Double Excitation Contribution (+/-): 0.1288 % / 0.8140 %
||T1||/||T2|| : 10.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050115 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033756 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029655 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4322 %
Double Excitation Contribution (+/-): 0.0395 % / 0.5283 %
||T1||/||T2|| : 13.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020954 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016840 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.037995 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.037995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3224 %
Double Excitation Contribution (+/-): 0.6447 % / 1.0329 %
||T1||/||T2|| : 7.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.653421 |
| 2 2 | 2 1 | 35 | | -0.227672 |
| 3 3 | 1 1 | 39 | | 0.653357 |
| 3 3 | 2 1 | 40 | | -0.227652 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.041488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025904
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= 0.652468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332417 9.045530
2 0.467382 12.718115
3 0.652471 17.754651
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.378715210398994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0573 %
Double Excitation Contribution (+/-): 0.1288 % / 0.8140 %
||T1||/||T2|| : 10.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050115 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033756 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029655 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4322 %
Double Excitation Contribution (+/-): 0.0395 % / 0.5283 %
||T1||/||T2|| : 13.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020955 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016840 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.037995 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.037995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3224 %
Double Excitation Contribution (+/-): 0.6447 % / 1.0329 %
||T1||/||T2|| : 7.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.653421 |
| 2 2 | 2 1 | 35 | | -0.227673 |
| 3 3 | 1 1 | 39 | | 0.653357 |
| 3 3 | 2 1 | 40 | | -0.227652 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.041488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025904
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= 0.467382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332767 9.055046
2 0.467448 12.719914
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.563738384981107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0636 %
Double Excitation Contribution (+/-): 0.1278 % / 0.8087 %
||T1||/||T2|| : 10.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050006 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033730 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029505 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4353 %
Double Excitation Contribution (+/-): 0.0392 % / 0.5256 %
||T1||/||T2|| : 13.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020857 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016830 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.037926 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.037926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015030
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332995 9.061263
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332995 9.061256
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.698191604778174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0679 %
Double Excitation Contribution (+/-): 0.1271 % / 0.8050 %
||T1||/||T2|| : 10.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049933 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033717 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029401 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019310
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.735020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2928092039 7.9677437470
2 0.5400216875 14.6947376191
3 0.6973588553 18.9760997444
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.738377435866710
@@ 2 2 -123.491164952290873
@@ 2 3 -123.333827784424415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9141 %
Double Excitation Contribution : 5.0859 %
||T1||/||T2|| : 4.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.967020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083095 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114720 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051914 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086456 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045486 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046238 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6593 %
Double Excitation Contribution : 9.3407 %
||T1||/||T2|| : 3.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.945403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246240 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.069881 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.096804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190430
Printed all double excitations greater than 0.061125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3424 %
Double Excitation Contribution : 93.6576 %
||T1||/||T2|| : 0.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.223732 |
| 2 1 | 1 3 | 11 | | 0.055500 |
| 2 1 | 3 3 | 13 | | 0.077634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836815 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.448904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.050368
Printed all double excitations greater than 0.193554
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= 0.697359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292871 7.969438
2 0.540070 14.696062
3 0.697927 18.991548
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= 0.697927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292871 7.969415
2 0.540070 14.696043
3 0.697918 18.991320
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.333268440322598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9195 %
Double Excitation Contribution : 5.0805 %
||T1||/||T2|| : 4.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.967047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082967 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114683 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051908 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086443 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045440 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046240 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6676 %
Double Excitation Contribution : 9.3324 %
||T1||/||T2|| : 3.1169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.945446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246114 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.069854 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.096791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190439
Printed all double excitations greater than 0.061098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3833 %
Double Excitation Contribution : 93.6167 %
||T1||/||T2|| : 0.2611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.224538 |
| 2 1 | 1 3 | 11 | | 0.055560 |
| 2 1 | 3 3 | 13 | | 0.077703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836264 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.449389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.050531
Printed all double excitations greater than 0.193511
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= 0.540070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293110 7.975928
2 0.540260 14.701209
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= 0.540260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293110 7.975921
2 0.540259 14.701204
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.490927324128933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9432 %
Double Excitation Contribution : 5.0568 %
||T1||/||T2|| : 4.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.967165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082488 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114533 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051864 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086409 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045153 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046231 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7199 %
Double Excitation Contribution : 9.2801 %
||T1||/||T2|| : 3.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.945716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.245290 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.069764 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.096580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190494
Printed all double excitations greater than 0.060927
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293438 7.984851
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293438 7.984841
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.737749137238723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9757 %
Double Excitation Contribution : 5.0243 %
||T1||/||T2|| : 4.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.967328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081817 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114332 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.051822 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086361 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.046228 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044830
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.719083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1978658744 5.3842043291
2 0.5018989280 13.6573645653
3 0.6826427369 18.5756537933
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.833320765392912
@@ 2 2 -123.529287711712527
@@ 2 3 -123.348543902798284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4733 %
Double Excitation Contribution (+/-): 0.0563 % / 0.4704 %
||T1||/||T2|| : 13.7422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951401 |
| 2 1 | 2 3 | 12 | | -0.294820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020963 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034519 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.0799 % / 0.6614 %
||T1||/||T2|| : 11.5716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.287183 |
| 2 1 | 2 3 | 12 | | 0.953456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024637 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030291 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036513 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028323 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2459 %
Double Excitation Contribution (+/-): 0.3926 % / 79.3615 %
||T1||/||T2|| : 0.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.437977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.790312 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.369610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.089991
Printed all double excitations greater than 0.178610
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= 0.682643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197898 5.385079
2 0.501928 13.658163
3 0.683179 18.590235
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= 0.683179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197898 5.385066
2 0.501928 13.658152
3 0.683172 18.590056
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.348014614956313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0563 % / 0.4703 %
||T1||/||T2|| : 13.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951393 |
| 2 1 | 2 3 | 12 | | -0.294845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020940 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034518 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2589 %
Double Excitation Contribution (+/-): 0.0799 % / 0.6612 %
||T1||/||T2|| : 11.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.287184 |
| 2 1 | 2 3 | 12 | | 0.953456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024634 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030291 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036490 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028325 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4055 %
Double Excitation Contribution (+/-): 0.3916 % / 79.2028 %
||T1||/||T2|| : 0.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.439723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.789221 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.369789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.090345
Printed all double excitations greater than 0.178431
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= 0.501928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198093 5.390381
2 0.502130 13.663646
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= 0.502130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198093 5.390377
2 0.502130 13.663642
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.529057022365564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4766 %
Double Excitation Contribution (+/-): 0.0560 % / 0.4674 %
||T1||/||T2|| : 13.7860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951356 |
| 2 1 | 2 3 | 12 | | -0.295005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020819 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034449 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020728 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2647 %
Double Excitation Contribution (+/-): 0.0789 % / 0.6564 %
||T1||/||T2|| : 11.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.287297 |
| 2 1 | 2 3 | 12 | | 0.953450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024567 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030071 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036377 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028300 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.024833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017150
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198362 5.397700
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198362 5.397695
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.832824990903774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.0556 % / 0.4638 %
||T1||/||T2|| : 13.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951323 |
| 2 1 | 2 3 | 12 | | -0.295164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020654 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034366 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020715 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.735020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2928092039 7.9677437470
2 0.5400216875 14.6947376191
3 0.6973588553 18.9760997444
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.738377435866710
@@ 3 2 -123.491164952290887
@@ 3 3 -123.333827784424429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9141 %
Double Excitation Contribution : 5.0859 %
||T1||/||T2|| : 4.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.967020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083095 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114720 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051914 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086456 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045486 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046238 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6593 %
Double Excitation Contribution : 9.3407 %
||T1||/||T2|| : 3.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.945403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246240 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.069881 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.096804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190430
Printed all double excitations greater than 0.061125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3424 %
Double Excitation Contribution : 93.6576 %
||T1||/||T2|| : 0.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.223732 |
| 3 1 | 1 3 | 11 | | 0.055500 |
| 3 1 | 3 3 | 13 | | 0.077634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836815 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.448904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.050368
Printed all double excitations greater than 0.193554
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= 0.697359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292871 7.969438
2 0.540070 14.696062
3 0.697927 18.991548
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= 0.697927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292871 7.969415
2 0.540070 14.696043
3 0.697918 18.991320
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.333268440322598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9195 %
Double Excitation Contribution : 5.0805 %
||T1||/||T2|| : 4.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.967047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082967 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114683 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051908 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086443 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045440 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046240 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6676 %
Double Excitation Contribution : 9.3324 %
||T1||/||T2|| : 3.1169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.945446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.246114 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.069854 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.096791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190439
Printed all double excitations greater than 0.061098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3833 %
Double Excitation Contribution : 93.6167 %
||T1||/||T2|| : 0.2611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.224538 |
| 3 1 | 1 3 | 11 | | 0.055560 |
| 3 1 | 3 3 | 13 | | 0.077703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.836264 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.449389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.050531
Printed all double excitations greater than 0.193511
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= 0.540070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293110 7.975928
2 0.540260 14.701209
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= 0.540260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293110 7.975921
2 0.540259 14.701204
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.490927324128947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9432 %
Double Excitation Contribution : 5.0568 %
||T1||/||T2|| : 4.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.967165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082488 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114533 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051864 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086409 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045153 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046231 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7199 %
Double Excitation Contribution : 9.2801 %
||T1||/||T2|| : 3.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.945716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.245290 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.069764 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.096580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190494
Printed all double excitations greater than 0.060927
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293438 7.984851
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293438 7.984841
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.737749137238723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9757 %
Double Excitation Contribution : 5.0243 %
||T1||/||T2|| : 4.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.967328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081817 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114332 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.051822 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.086361 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.046228 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.051822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044830
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.719083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1978658744 5.3842043291
2 0.5018989280 13.6573645653
3 0.6826427369 18.5756537933
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.833320765392912
@@ 3 2 -123.529287711712541
@@ 3 3 -123.348543902798284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4733 %
Double Excitation Contribution (+/-): 0.0563 % / 0.4704 %
||T1||/||T2|| : 13.7422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951401 |
| 3 1 | 2 3 | 12 | | -0.294820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020963 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034519 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.0799 % / 0.6614 %
||T1||/||T2|| : 11.5716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.287183 |
| 3 1 | 2 3 | 12 | | 0.953456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024637 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030291 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036513 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028323 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2459 %
Double Excitation Contribution (+/-): 0.3926 % / 79.3615 %
||T1||/||T2|| : 0.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.437977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.790312 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.369610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.089991
Printed all double excitations greater than 0.178610
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= 0.682643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197898 5.385079
2 0.501928 13.658163
3 0.683179 18.590235
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= 0.683179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197898 5.385066
2 0.501928 13.658152
3 0.683172 18.590056
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.348014614956313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0563 % / 0.4703 %
||T1||/||T2|| : 13.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951393 |
| 3 1 | 2 3 | 12 | | -0.294845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020940 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034518 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020739 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2589 %
Double Excitation Contribution (+/-): 0.0799 % / 0.6612 %
||T1||/||T2|| : 11.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.287184 |
| 3 1 | 2 3 | 12 | | 0.953456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024634 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030291 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036490 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028325 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4055 %
Double Excitation Contribution (+/-): 0.3916 % / 79.2028 %
||T1||/||T2|| : 0.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.439723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.789221 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.369789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.090345
Printed all double excitations greater than 0.178431
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= 0.501928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198093 5.390381
2 0.502130 13.663646
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= 0.502130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198093 5.390377
2 0.502130 13.663642
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.529057022365578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4766 %
Double Excitation Contribution (+/-): 0.0560 % / 0.4674 %
||T1||/||T2|| : 13.7860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951356 |
| 3 1 | 2 3 | 12 | | -0.295005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020819 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034449 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020728 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2647 %
Double Excitation Contribution (+/-): 0.0789 % / 0.6564 %
||T1||/||T2|| : 11.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.287297 |
| 3 1 | 2 3 | 12 | | 0.953450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024567 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030071 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036377 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028300 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.024833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017150
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198362 5.397700
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198362 5.397695
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.832824990903774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.0556 % / 0.4638 %
||T1||/||T2|| : 13.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951323 |
| 3 1 | 2 3 | 12 | | -0.295164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020654 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034366 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020715 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.709522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5474941892 14.8980747348
2 0.6958751471 18.9357259899
3 0.7084727534 19.2785242940
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.483692450557214
@@ 4 2 -123.335311492649751
@@ 4 3 -123.322713886387575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8863 %
Double Excitation Contribution : 91.1137 %
||T1||/||T2|| : 0.3123
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 | 12 | | -0.137626 |
| 3 2 | 1 1 | 7 | | -0.137626 |
| 4 1 | 1 3 | 5 | | -0.217342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832943 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320132 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.059620
Printed all double excitations greater than 0.190907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6973 %
Double Excitation Contribution : 7.3027 %
||T1||/||T2|| : 3.5628
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 | 12 | | -0.651436 |
| 3 2 | 1 1 | 7 | | 0.651436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089236 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.089236 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057853 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057853 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057853 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7039 %
Double Excitation Contribution : 10.2961 %
||T1||/||T2|| : 2.9517
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 | 12 | | 0.639177 |
| 3 2 | 1 1 | 7 | | 0.639177 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.197686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.189424
Printed all double excitations greater than 0.064175
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= 0.708473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547506 14.898391
2 0.695875 18.935731
3 0.708473 19.278525
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.322713876011775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8867 %
Double Excitation Contribution : 91.1133 %
||T1||/||T2|| : 0.3123
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 | 12 | | -0.137632 |
| 3 2 | 1 1 | 7 | | -0.137632 |
| 4 1 | 1 3 | 5 | | -0.217341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832941 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320131 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.059621
Printed all double excitations greater than 0.190907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6973 %
Double Excitation Contribution : 7.3027 %
||T1||/||T2|| : 3.5628
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 | 12 | | -0.651436 |
| 3 2 | 1 1 | 7 | | 0.651436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089236 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.089236 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057853 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057853 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057853 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7033 %
Double Excitation Contribution : 10.2967 %
||T1||/||T2|| : 2.9516
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 | 12 | | 0.639174 |
| 3 2 | 1 1 | 7 | | 0.639174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.197699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.189424
Printed all double excitations greater than 0.064177
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= 0.695875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547646 14.902206
2 0.695885 18.935996
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.335301564234683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8923 %
Double Excitation Contribution : 91.1077 %
||T1||/||T2|| : 0.3124
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 | 12 | | -0.137668 |
| 3 2 | 1 1 | 7 | | -0.137668 |
| 4 1 | 1 3 | 5 | | -0.217422 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.832897 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320146 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.059640
Printed all double excitations greater than 0.190901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7033 %
Double Excitation Contribution : 7.2967 %
||T1||/||T2|| : 3.5644
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 | 12 | | -0.651464 |
| 3 2 | 1 1 | 7 | | 0.651464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089222 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.089222 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057805 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057805 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057805 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549195 14.944343
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549179 14.943929
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.482007322687039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9939 %
Double Excitation Contribution : 91.0061 %
||T1||/||T2|| : 0.3144
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 | 12 | | -0.138444 |
| 3 2 | 1 1 | 7 | | -0.138444 |
| 4 1 | 1 3 | 5 | | -0.218681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831844 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.320716 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.320716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.059980
Printed all double excitations greater than 0.190794
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.705721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5348058840 14.5528083884
2 0.6751823431 18.3726461504
3 0.7045397401 19.1715015592
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.496380755706596
@@ 4 2 -123.356004296628356
@@ 4 3 -123.326646899643578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9673 %
Double Excitation Contribution (+/-): 0.5400 % / 85.4927 %
||T1||/||T2|| : 0.4029
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 | 12 | | -0.253229 |
| 3 2 | 1 1 | 7 | | 0.253229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.810242 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303446 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.074746
Printed all double excitations greater than 0.185508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1060 %
Double Excitation Contribution (+/-): 0.3993 % / 1.4947 %
||T1||/||T2|| : 7.1971
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 | 12 | | 0.658399 |
| 2 3 | 2 1 | 13 | | -0.211596 |
| 3 2 | 1 1 | 7 | | 0.658399 |
| 3 2 | 2 1 | 8 | | -0.211596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.031010 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.031010 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.028014 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.028014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8282 %
Double Excitation Contribution (+/-): 0.3994 % / 2.7724 %
||T1||/||T2|| : 5.5252
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 | 12 | | 0.662764 |
| 2 3 | 2 1 | 13 | | -0.203134 |
| 3 2 | 1 1 | 7 | | -0.662764 |
| 3 2 | 2 1 | 8 | | 0.203134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035619
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= 0.704540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534820 14.553184
2 0.675180 18.372587
3 0.704538 19.171449
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.326648814195380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9691 %
Double Excitation Contribution (+/-): 0.5400 % / 85.4909 %
||T1||/||T2|| : 0.4030
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 | 12 | | -0.253245 |
| 3 2 | 1 1 | 7 | | 0.253245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.810233 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303443 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.074751
Printed all double excitations greater than 0.185506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1060 %
Double Excitation Contribution (+/-): 0.3993 % / 1.4947 %
||T1||/||T2|| : 7.1971
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 | 12 | | 0.658399 |
| 2 3 | 2 1 | 13 | | -0.211596 |
| 3 2 | 1 1 | 7 | | 0.658399 |
| 3 2 | 2 1 | 8 | | -0.211596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.031010 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.031010 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.028014 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.028014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8280 %
Double Excitation Contribution (+/-): 0.3994 % / 2.7726 %
||T1||/||T2|| : 5.5250
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 | 12 | | 0.662763 |
| 2 3 | 2 1 | 13 | | -0.203134 |
| 3 2 | 1 1 | 7 | | -0.662763 |
| 3 2 | 2 1 | 8 | | 0.203134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035620
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= 0.675180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535150 14.562178
2 0.675189 18.372836
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.355997319793943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9904 %
Double Excitation Contribution (+/-): 0.5387 % / 85.4709 %
||T1||/||T2|| : 0.4033
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 | 12 | | -0.253434 |
| 3 2 | 1 1 | 7 | | 0.253434 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.810021 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303565 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.074807
Printed all double excitations greater than 0.185483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1096 %
Double Excitation Contribution (+/-): 0.3986 % / 1.4918 %
||T1||/||T2|| : 7.2041
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 | 12 | | 0.658422 |
| 2 3 | 2 1 | 13 | | -0.211582 |
| 3 2 | 1 1 | 7 | | 0.658422 |
| 3 2 | 2 1 | 8 | | -0.211582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030999 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.030999 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027961 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027498
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536691 14.604104
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536677 14.603717
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.494509903870025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1707 %
Double Excitation Contribution (+/-): 0.5328 % / 85.2965 %
||T1||/||T2|| : 0.4063
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 | 12 | | -0.255035 |
| 3 2 | 1 1 | 7 | | 0.255035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.808695 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.303915 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.303915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.075288
Printed all double excitations greater than 0.185288
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.7756226203
Total MP2 energy: -124.0123541544
Total CC2 energy: -124.0142826861
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3657960 | 9.95382 | 80282.938 | 97.76 |
| ^1A1 | 2 | 0.5752467 | 15.65326 | 126252.052 | 98.24 |
| ^1A1 | 3 | 0.6984318 | 19.00530 | 153288.055 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3332994 | 9.06954 | 73150.769 | 99.54 |
| ^3A1 | 2 | 0.4621214 | 12.57496 | 101423.928 | 99.83 |
| ^3A1 | 3 | 0.6529529 | 17.76775 | 143306.605 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2970630 | 8.08350 | 65197.791 | 97.64 |
| ^1B1 | 2 | 0.5511649 | 14.99796 | 120966.706 | 97.73 |
| ^1B1 | 3 | 0.7431971 | 20.22342 | 163112.905 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1937035 | 5.27094 | 42512.994 | 99.73 |
| ^3B1 | 2 | 0.5006110 | 13.62232 | 109871.403 | 99.75 |
| ^3B1 | 3 | 0.7246157 | 19.71780 | 159034.757 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2970630 | 8.08350 | 65197.791 | 97.64 |
| ^1B2 | 2 | 0.5511649 | 14.99796 | 120966.706 | 97.73 |
| ^1B2 | 3 | 0.7431971 | 20.22342 | 163112.905 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1937035 | 5.27094 | 42512.994 | 99.73 |
| ^3B2 | 2 | 0.5006110 | 13.62232 | 109871.403 | 99.75 |
| ^3B2 | 3 | 0.7246157 | 19.71780 | 159034.757 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6967612 | 18.95984 | 152921.403 | 96.44 |
| ^1A2 | 2 | 0.6984322 | 19.00531 | 153288.141 | 95.70 |
| ^1A2 | 3 | 0.8795814 | 23.93463 | 193045.811 | 85.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6750465 | 18.36895 | 148155.577 | 98.91 |
| ^3A2 | 2 | 0.6947853 | 18.90607 | 152487.757 | 98.65 |
| ^3A2 | 3 | 0.8520002 | 23.18410 | 186992.428 | 99.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6484867029
2 ^1A1 -123.4390360045
3 ^1A1 -123.3158509107
1 ^3A1 -123.6809832544
2 ^3A1 -123.5521612619
3 ^3A1 -123.3613297456
1 ^1B1 -123.7172196913
2 ^1B1 -123.4631178122
3 ^1B1 -123.2710855992
1 ^3B1 -123.8205792314
2 ^3B1 -123.5136717333
3 ^3B1 -123.2896670117
1 ^1B2 -123.7172196913
2 ^1B2 -123.4631178122
3 ^1B2 -123.2710855992
1 ^3B2 -123.8205792314
2 ^3B2 -123.5136717333
3 ^3B2 -123.2896670117
1 ^1A2 -123.3175214985
2 ^1A2 -123.3158505204
3 ^1A2 -123.1347012452
1 ^3A2 -123.3392362030
2 ^3A2 -123.3194973372
3 ^3A2 -123.1622824849
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0142826861
Total CCSD energy: -124.0264887215
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3654853 | 9.94536 | 80214.757 | 95.85 |
| ^1A1 | 2 | 0.5679460 | 15.45460 | 124649.747 | 94.50 |
| ^1A1 | 3 | 0.5787340 | 15.74815 | 127017.433 | 18.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3356746 | 9.13417 | 73672.067 | 99.17 |
| ^3A1 | 2 | 0.4673098 | 12.71615 | 102562.650 | 99.49 |
| ^3A1 | 3 | 0.6504644 | 17.70004 | 142760.440 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2951499 | 8.03144 | 64777.914 | 95.37 |
| ^1B1 | 2 | 0.5420232 | 14.74920 | 118960.349 | 91.64 |
| ^1B1 | 3 | 0.7350199 | 20.00091 | 161318.228 | 15.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1988844 | 5.41192 | 43650.072 | 99.53 |
| ^3B1 | 2 | 0.5034465 | 13.69948 | 110493.743 | 99.35 |
| ^3B1 | 3 | 0.7190826 | 19.56723 | 157820.384 | 46.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2951499 | 8.03144 | 64777.914 | 95.37 |
| ^1B2 | 2 | 0.5420232 | 14.74920 | 118960.349 | 91.64 |
| ^1B2 | 3 | 0.7350199 | 20.00091 | 161318.228 | 15.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1988844 | 5.41192 | 43650.072 | 99.53 |
| ^3B2 | 2 | 0.5034465 | 13.69948 | 110493.743 | 99.35 |
| ^3B2 | 3 | 0.7190826 | 19.56723 | 157820.384 | 46.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5787353 | 15.74819 | 127017.705 | 12.21 |
| ^1A2 | 2 | 0.6955923 | 18.92803 | 152664.854 | 94.41 |
| ^1A2 | 3 | 0.7095219 | 19.30707 | 155722.049 | 88.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5683202 | 15.46478 | 124731.871 | 21.07 |
| ^3A2 | 2 | 0.6738799 | 18.33720 | 147899.533 | 98.53 |
| ^3A2 | 3 | 0.7057206 | 19.20363 | 154887.762 | 96.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6610033908
2 ^1A1 -123.4585426786
3 ^1A1 -123.4477547092
1 ^3A1 -123.6908140841
2 ^3A1 -123.5591788986
3 ^3A1 -123.3760242914
1 ^1B1 -123.7313388270
2 ^1B1 -123.4844654863
3 ^1B1 -123.2914687834
1 ^3B1 -123.8276043581
2 ^3B1 -123.5230421808
3 ^3B1 -123.3074061352
1 ^1B2 -123.7313388270
2 ^1B2 -123.4844654863
3 ^1B2 -123.2914687834
1 ^3B2 -123.8276043581
2 ^3B2 -123.5230421808
3 ^3B2 -123.3074061352
1 ^1A2 -123.4477534688
2 ^1A2 -123.3308964588
3 ^1A2 -123.3169668538
1 ^3A2 -123.4581684946
2 ^3A2 -123.3526088607
3 ^3A2 -123.3207681425
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0264887215
Total CC3 energy: -124.0311866397
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3627774 | 9.87168 | 79620.440 | 95.35 |
| ^1A1 | 2 | 0.5491773 | 14.94387 | 120530.480 | 13.78 |
| ^1A1 | 3 | 0.5659677 | 15.40077 | 124215.559 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3329950 | 9.06126 | 73083.962 | 99.07 |
| ^3A1 | 2 | 0.4674483 | 12.71991 | 102593.032 | 99.44 |
| ^3A1 | 3 | 0.6524714 | 17.75465 | 143200.925 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2934375 | 7.98484 | 64402.087 | 94.98 |
| ^1B1 | 2 | 0.5402593 | 14.70120 | 118573.213 | 90.72 |
| ^1B1 | 3 | 0.6979182 | 18.99132 | 153175.338 | 6.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1983616 | 5.39770 | 43535.349 | 99.48 |
| ^3B1 | 2 | 0.5021296 | 13.66364 | 110204.712 | 99.26 |
| ^3B1 | 3 | 0.6831720 | 18.59006 | 149938.927 | 20.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2934375 | 7.98484 | 64402.087 | 94.98 |
| ^1B2 | 2 | 0.5402593 | 14.70120 | 118573.213 | 90.72 |
| ^1B2 | 3 | 0.6979182 | 18.99132 | 153175.338 | 6.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1983616 | 5.39770 | 43535.349 | 99.48 |
| ^3B2 | 2 | 0.5021296 | 13.66364 | 110204.712 | 99.26 |
| ^3B2 | 3 | 0.6831720 | 18.59006 | 149938.927 | 20.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5491793 | 14.94393 | 120530.927 | 8.99 |
| ^1A2 | 2 | 0.6958851 | 18.93600 | 152729.119 | 92.70 |
| ^1A2 | 3 | 0.7084728 | 19.27852 | 155491.797 | 89.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5366767 | 14.60372 | 117786.928 | 14.17 |
| ^3A2 | 2 | 0.6751893 | 18.37284 | 148186.926 | 98.11 |
| ^3A2 | 3 | 0.7045378 | 19.17145 | 154628.178 | 96.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6684092187
2 ^1A1 -123.4820093612
3 ^1A1 -123.4652189049
1 ^3A1 -123.6981916048
2 ^3A1 -123.5637383850
3 ^3A1 -123.3787152104
1 ^1B1 -123.7377491372
2 ^1B1 -123.4909273241
3 ^1B1 -123.3332684403
1 ^3B1 -123.8328249909
2 ^3B1 -123.5290570224
3 ^3B1 -123.3480146150
1 ^1B2 -123.7377491372
2 ^1B2 -123.4909273241
3 ^1B2 -123.3332684403
1 ^3B2 -123.8328249909
2 ^3B2 -123.5290570224
3 ^3B2 -123.3480146150
1 ^1A2 -123.4820073227
2 ^1A2 -123.3353015642
3 ^1A2 -123.3227138760
1 ^3A2 -123.4945099039
2 ^3A2 -123.3559973198
3 ^3A2 -123.3266488142
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 749.405 109.646
Date and time (Linux) : Wed Oct 9 15:39:03 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 30 seconds
Total wall time used in DALTON: 1 minute 50 seconds
Date and time (Linux) : Wed Oct 9 15:39:03 2019
Host name : nazare064.cluster
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