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BSE-PES/Data/diatomics/CO/DZ/co_co-29.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 14:37:04 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 1.24308290 Isotope 1
6 : 0.00000000 0.00000000 -1.65691710 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6569171044
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.146645 0.000000 1.000000 0.000000
IC 16.146645 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 31299.32 MHz ( 1.044033 cm-1)
@ Nuclear repulsion energy : 16.551724137931 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O 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 0.00316054 0.00803329 0.02679616
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
-20.682052 -11.340123 -1.412909 -0.805265 -0.516185
-0.248366
Huckel EWMO eigenvalues for symmetry : 2
-0.658336 -0.364764
Huckel EWMO eigenvalues for symmetry : 3
-0.658336 -0.364764
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:04 2019
Host name : nazare078.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
-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 -112.334492379 1.80D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.000007
@ MULPOP C 0.78; O -0.78;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.399597993 1.64D+00 -6.51D-02 5 1 1 0
Virial theorem: -V/T = 2.020834
@ MULPOP C -0.19; O 0.19;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.531876526 1.61D-01 -1.32D-01 5 1 1 0
Virial theorem: -V/T = 2.009525
@ MULPOP C 0.32; O -0.32;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.535223705 8.33D-02 -3.35D-03 5 1 1 0
Virial theorem: -V/T = 2.009423
@ MULPOP C 0.40; O -0.40;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -112.536441338 4.19D-02 -1.22D-03 5 1 1 0
Virial theorem: -V/T = 2.009436
@ MULPOP C 0.40; O -0.40;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -112.537094065 1.78D-02 -6.53D-04 5 1 1 0
Virial theorem: -V/T = 2.009368
@ MULPOP C 0.40; O -0.40;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -112.537221504 1.92D-03 -1.27D-04 5 1 1 0
Virial theorem: -V/T = 2.009311
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 8 -112.537222820 3.76D-04 -1.32D-06 5 1 1 0
Virial theorem: -V/T = 2.009304
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 9 -112.537222845 5.73D-05 -2.57D-08 5 1 1 0
Virial theorem: -V/T = 2.009302
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 10 -112.537222846 4.96D-06 -2.09D-10 5 1 1 0
Virial theorem: -V/T = 2.009302
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 11 -112.537222846 1.55D-06 -2.70D-12 5 1 1 0
Virial theorem: -V/T = 2.009302
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 12 -112.537222846 4.88D-07 -1.99D-13 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.537222845535 4.88D-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 -20.65141403 -11.50312256 -1.29838004 -0.79389782 -0.53490975
0.26713873 0.60123169 0.62500615 1.17716027 1.31976030
1.72314744 1.85133762 2.52460739 2.95026337 3.50601268
5.84523268
2 B1 -0.50229830 0.02322521 0.65253038 1.21315697 1.42179207
3.11541964
3 B2 -0.50229830 0.02322521 0.65253038 1.21315697 1.42179207
3.11541964
4 A2 1.31976030 2.95026337
E(LUMO) : 0.02322521 au (symmetry 3)
- E(HOMO) : -0.50229830 au (symmetry 3)
------------------------------------------
gap : 0.52552351 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.537222845535
@ Nuclear repulsion: 16.551724137931
@ Electronic energy: -129.088946983466
@ Final gradient norm: 0.000000488334
Date and time (Linux) : Wed Oct 9 14:37:04 2019
Host name : nazare078.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 C :s 0.0000 0.9997 -0.0021 0.0222 -0.0003 -0.0105 -0.5603
2 C :s 0.0002 -0.0002 0.2958 0.9652 0.3253 0.3138 -2.3639
3 C :s 0.0011 0.0028 -0.0847 -0.1519 0.1429 0.5136 3.2949
4 C :pz 0.0004 0.0024 0.1687 -0.0165 -0.7011 0.5601 0.6785
5 C :pz 0.0006 -0.0013 -0.0548 -0.0332 0.1224 0.7868 -0.6313
6 C :dxx -0.0001 -0.0009 -0.0052 -0.0003 0.0034 0.0094 -0.1516
7 C :dyy -0.0001 -0.0009 -0.0052 -0.0003 0.0034 0.0094 -0.1516
8 C :dzz -0.0000 -0.0003 0.0182 0.0100 -0.0313 -0.0156 -0.1914
9 O :s 1.0003 0.0001 -0.0041 -0.0028 -0.0008 0.0326 -0.0305
10 O :s 0.0023 0.0007 0.8878 -0.3844 0.1256 -0.2441 -0.1972
11 O :s -0.0011 -0.0008 -0.0209 -0.0635 0.0721 -0.7446 0.0311
12 O :pz -0.0016 -0.0004 -0.0895 -0.3635 0.6104 0.5486 0.0414
13 O :pz 0.0018 0.0008 0.0087 0.0195 0.0127 0.4350 0.0594
14 O :dxx -0.0005 0.0001 -0.0025 -0.0012 0.0015 0.0116 -0.0073
15 O :dyy -0.0005 0.0001 -0.0025 -0.0012 0.0015 0.0116 -0.0073
16 O :dzz -0.0006 -0.0002 0.0051 0.0114 -0.0122 0.0109 -0.0089
Orbital 8 9 10 11 12 13 14
1 C :s -0.3098 -0.0685 -0.0000 0.0213 0.2200 0.1983 -0.0000
2 C :s -1.3443 -0.2358 -0.0000 -0.1647 0.8012 2.6625 -0.0000
3 C :s 1.9908 -0.1116 0.0000 0.2903 -2.0861 0.2188 0.0000
4 C :pz -1.3042 -0.3646 -0.0000 0.3483 -0.2794 0.0386 -0.0000
5 C :pz 1.9169 0.0152 0.0000 0.0362 -1.1201 0.1270 0.0000
6 C :dxx -0.0805 0.0888 -0.4989 0.2834 0.2798 -0.7546 -0.0368
7 C :dyy -0.0805 0.0888 0.4989 0.2834 0.2798 -0.7546 0.0368
8 C :dzz -0.0181 -0.2920 -0.0000 -0.2248 -0.5771 -0.7451 -0.0000
9 O :s 0.0503 0.1662 0.0000 0.4172 -0.6144 0.1294 -0.0000
10 O :s 0.1236 0.8697 0.0000 1.7656 -2.2636 0.5897 -0.0000
11 O :s -0.9209 -0.7403 -0.0000 -2.4048 4.4020 -0.8505 0.0000
12 O :pz -0.4305 1.0288 -0.0000 -0.9394 -0.1856 -0.2664 0.0000
13 O :pz 0.4510 -1.6997 0.0000 1.2674 -0.9360 0.2323 -0.0000
14 O :dxx 0.0286 0.0598 -0.0203 0.0781 -0.0868 0.0401 0.4999
15 O :dyy 0.0286 0.0598 0.0203 0.0781 -0.0868 0.0401 -0.4999
16 O :dzz -0.0262 0.0347 0.0000 0.1290 -0.2178 -0.0346 -0.0000
Orbital 15
1 C :s 0.0397
2 C :s 0.4507
3 C :s -0.4657
4 C :pz -0.6535
5 C :pz -0.2024
6 C :dxx -0.0536
7 C :dyy -0.0536
8 C :dzz -0.5578
9 O :s -0.2805
10 O :s -1.0474
11 O :s 1.9219
12 O :pz 0.0316
13 O :pz -0.8186
14 O :dxx -0.3247
15 O :dyy -0.3247
16 O :dzz 0.6186
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3365 -0.7769 1.5475 -0.0184 0.1227 0.0455
2 C :px -0.0191 -0.2272 -1.7984 -0.1922 -0.3403 0.1124
3 C :dxz -0.0421 0.0114 0.0427 0.4044 -0.9227 0.3450
4 O :px -0.8218 0.4421 0.0595 -1.2832 -0.6018 0.0992
5 O :px -0.0490 0.1236 0.0938 1.4761 1.0654 -0.2350
6 O :dxz 0.0200 0.0075 -0.0159 -0.0263 0.1361 1.0132
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3365 -0.7769 1.5475 -0.0184 0.1227 0.0455
2 C :py -0.0191 -0.2272 -1.7984 -0.1922 -0.3403 0.1124
3 C :dyz -0.0421 0.0114 0.0427 0.4044 -0.9227 0.3450
4 O :py -0.8218 0.4421 0.0595 -1.2832 -0.6018 0.0992
5 O :py -0.0490 0.1236 0.0938 1.4761 1.0654 -0.2350
6 O :dyz 0.0200 0.0075 -0.0159 -0.0263 0.1361 1.0132
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9978 -0.0737
2 O :dxy -0.0407 0.9997
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:04 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.9069782971673561
Iter. 1: Coupled cluster CC2 energy : -112.8989212214692373
Iter. 2: Coupled cluster CC2 energy : -112.9333060754133555
Iter. 3: Coupled cluster CC2 energy : -112.9688001777725646
Iter. 4: Coupled cluster CC2 energy : -112.9655823861971840
Iter. 5: Coupled cluster CC2 energy : -112.9649188148550536
Iter. 6: Coupled cluster CC2 energy : -112.9655370255595273
Iter. 7: Coupled cluster CC2 energy : -112.9655621044080505
Iter. 8: Coupled cluster CC2 energy : -112.9655073353324610
Iter. 9: Coupled cluster CC2 energy : -112.9655134513205610
Iter. 10: Coupled cluster CC2 energy : -112.9655156496605031
Iter. 11: Coupled cluster CC2 energy : -112.9655181708246801
Iter. 12: Coupled cluster CC2 energy : -112.9655188525860581
Iter. 13: Coupled cluster CC2 energy : -112.9655193919426210
Iter. 14: Coupled cluster CC2 energy : -112.9655194284793538
Iter. 15: Coupled cluster CC2 energy : -112.9655194755312095
Iter. 16: Coupled cluster CC2 energy : -112.9655194831796905
CC2 energy converged to within 0.10D-07 is -112.965519483180
Final 2-norm of the CC vector function: 8.35205958D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5372228455
Total MP2 energy: -112.9069782972
Total CC2 energy: -112.9655194832
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183236733 5.9408893568
2 0.2600602356 7.0765989893
3 0.5077406729 13.8163265291
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.747195809863001
@@ 1 2 -112.705459247554401
@@ 1 3 -112.457778810288275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8415 %
Double Excitation Contribution : 7.1585 %
||T1||/||T2|| : 3.6013
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 | 56 | | 0.675743 |
| 3 3 | 1 1 | 61 | | -0.675743 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056829 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.056829 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135055 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.055062 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135055 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.055062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192709
Printed all double excitations greater than 0.053511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3607 %
Double Excitation Contribution : 12.6393 %
||T1||/||T2|| : 2.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.288059 |
| 2 2 | 1 1 | 56 | | 0.614606 |
| 3 3 | 1 1 | 61 | | 0.614606 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135955 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.226614 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.135955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.186934
Printed all double excitations greater than 0.071104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3173 %
Double Excitation Contribution : 8.6827 %
||T1||/||T2|| : 3.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.207849 |
| 1 1 | 1 5 | 45 | | 0.882802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.093399 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.124541 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.124541 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.061824 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.103347 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.061824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191120
Printed all double excitations greater than 0.058933
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513520550 4.1184989189
2 0.1811458406 4.9292290658
3 0.3775126424 10.2726415567
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.814167428205337
@@ 1 2 -112.784373642609623
@@ 1 3 -112.588006840771854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0776 %
Double Excitation Contribution (+/-): 1.3201 % / 0.6022 %
||T1||/||T2|| : 7.1427
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 | 56 | | 0.691960 |
| 3 3 | 1 1 | 61 | | 0.691960 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.093044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6872 %
Double Excitation Contribution (+/-): 0.3846 % / 1.9282 %
||T1||/||T2|| : 6.4990
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 | 56 | | 0.692673 |
| 3 3 | 1 1 | 61 | | -0.692673 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.108406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3804 %
Double Excitation Contribution (+/-): 0.5390 % / 1.0806 %
||T1||/||T2|| : 7.7938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.958369 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.041178 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.051660 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.041178 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025453
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2222871032 6.0487397709
2 0.4316687872 11.7463052190
3 0.4570784651 12.4377377287
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.743232379950882
@@ 2 2 -112.533850696015449
@@ 2 3 -112.508441018052423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9673 %
Double Excitation Contribution : 7.0327 %
||T1||/||T2|| : 3.6358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.133812 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112728 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.086390 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061521 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.054904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192839
Printed all double excitations greater than 0.053038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4733 %
Double Excitation Contribution : 8.5267 %
||T1||/||T2|| : 3.2753
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 | 26 | | 0.825995 |
| 2 1 | 1 4 | 16 | | -0.454582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.129921 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.098245 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.124696 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.094292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2899 %
Double Excitation Contribution : 9.7101 %
||T1||/||T2|| : 3.0493
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 | 26 | | 0.723223 |
| 2 1 | 1 4 | 16 | | 0.584162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.068045 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075437 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.093323 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.086111 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149144 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.129017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190042
Printed all double excitations greater than 0.062322
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734943409 4.7210211672
2 0.3473635873 9.4522440351
3 0.4038684793 10.9898203598
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.792025142326210
@@ 2 2 -112.618155895860937
@@ 2 3 -112.561651003907286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4018 %
Double Excitation Contribution (+/-): 0.4723 % / 1.1260 %
||T1||/||T2|| : 7.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.040640 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041334 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053733 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.027093 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.026834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7597 %
Double Excitation Contribution (+/-): 0.8227 % / 2.4177 %
||T1||/||T2|| : 5.4645
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 | 26 | | 0.283389 |
| 2 1 | 1 4 | 16 | | 0.919397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048359 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.070073 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.067258 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.086392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2342 %
Double Excitation Contribution (+/-): 0.4268 % / 1.3390 %
||T1||/||T2|| : 7.4588
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 | 26 | | 0.956637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.060843 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.046294 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.053377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2222871032 6.0487397709
2 0.4316687872 11.7463052190
3 0.4570784651 12.4377377287
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.743232379950868
@@ 3 2 -112.533850696015449
@@ 3 3 -112.508441018052423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9673 %
Double Excitation Contribution : 7.0327 %
||T1||/||T2|| : 3.6358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112728 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.133812 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.054904 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.086390 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.061521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192839
Printed all double excitations greater than 0.053038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4733 %
Double Excitation Contribution : 8.5267 %
||T1||/||T2|| : 3.2753
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 | 28 | | 0.825995 |
| 3 1 | 1 4 | 16 | | -0.454582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.098245 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.094292 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.124696 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.129921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2899 %
Double Excitation Contribution : 9.7101 %
||T1||/||T2|| : 3.0493
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 | 28 | | 0.723223 |
| 3 1 | 1 4 | 16 | | 0.584162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075437 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.086111 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.068045 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.129017 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149144 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.093323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190042
Printed all double excitations greater than 0.062322
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734943409 4.7210211672
2 0.3473635873 9.4522440351
3 0.4038684793 10.9898203598
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.792025142326210
@@ 3 2 -112.618155895860937
@@ 3 3 -112.561651003907272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4018 %
Double Excitation Contribution (+/-): 0.4723 % / 1.1260 %
||T1||/||T2|| : 7.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053733 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.040640 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.027093 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.026834 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7597 %
Double Excitation Contribution (+/-): 0.8227 % / 2.4177 %
||T1||/||T2|| : 5.4645
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 | 28 | | 0.283389 |
| 3 1 | 1 4 | 16 | | 0.919397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048359 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.086392 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.070073 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.067258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2342 %
Double Excitation Contribution (+/-): 0.4268 % / 1.3390 %
||T1||/||T2|| : 7.4588
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 | 28 | | 0.956637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.053377 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.060843 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.046294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060428650 5.6067115635
2 0.2183268939 5.9409769939
3 0.7657527523 20.8371923521
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.759476618168677
@@ 4 2 -112.747192589257594
@@ 4 3 -112.199766730899242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1161 %
Double Excitation Contribution : 8.8839 %
||T1||/||T2|| : 3.2026
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 | 16 | | 0.669399 |
| 3 2 | 1 1 | 11 | | -0.669351 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.119945 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.119946 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.119954 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190910
Printed all double excitations greater than 0.059612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3335 %
Double Excitation Contribution : 10.6665 %
||T1||/||T2|| : 2.8940
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 | 16 | | 0.662847 |
| 3 2 | 1 1 | 11 | | 0.662860 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137140 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127825 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127820 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.137138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189033
Printed all double excitations greater than 0.065319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1067 %
Double Excitation Contribution : 15.8933 %
||T1||/||T2|| : 2.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.634985 |
| 3 2 | 2 1 | 12 | | 0.634993 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.162013 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.161021 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.161020 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.162012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.183419
Printed all double excitations greater than 0.079733
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811466504 4.9292511022
2 0.2022780381 5.5042654133
3 0.7675970738 20.8873788935
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.784372832787085
@@ 4 2 -112.763241445029792
@@ 4 3 -112.197922409383253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6872 %
Double Excitation Contribution (+/-): 0.3845 % / 1.9283 %
||T1||/||T2|| : 6.4990
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 | 16 | | 0.692671 |
| 3 2 | 1 1 | 11 | | 0.692675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056602 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051806 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051802 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1227 %
Double Excitation Contribution (+/-): 0.4182 % / 2.4591 %
||T1||/||T2|| : 5.8099
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 | 16 | | 0.691107 |
| 3 2 | 1 1 | 11 | | -0.691106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.066411 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.056744 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056741 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6748 %
Double Excitation Contribution (+/-): 1.2693 % / 4.0559 %
||T1||/||T2|| : 4.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.675736 |
| 3 2 | 2 1 | 12 | | 0.675187 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.058589 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.082017 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.081520 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.058640 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.081593 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.082087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046153
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9655194831796905
Iter. 1: Coupled cluster CCSD energy : -112.8366677232956903
Iter. 2: Coupled cluster CCSD energy : -112.8829435314050187
Iter. 3: Coupled cluster CCSD energy : -112.8962977495386752
Iter. 4: Coupled cluster CCSD energy : -112.8961092309925220
Iter. 5: Coupled cluster CCSD energy : -112.8950605030923384
Iter. 6: Coupled cluster CCSD energy : -112.8945583696997801
Iter. 7: Coupled cluster CCSD energy : -112.8943280342016493
Iter. 8: Coupled cluster CCSD energy : -112.8942889698201384
Iter. 9: Coupled cluster CCSD energy : -112.8942758134702871
Iter. 10: Coupled cluster CCSD energy : -112.8942819870164271
Iter. 11: Coupled cluster CCSD energy : -112.8942779702507551
Iter. 12: Coupled cluster CCSD energy : -112.8942773471563612
Iter. 13: Coupled cluster CCSD energy : -112.8942772208518051
Iter. 14: Coupled cluster CCSD energy : -112.8942771939768335
Iter. 15: Coupled cluster CCSD energy : -112.8942771616530081
Iter. 16: Coupled cluster CCSD energy : -112.8942771694906781
CCSD energy converged to within 0.10D-07 is -112.894277169491
Final 2-norm of the CC vector function: 7.43555767D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.9655194832
Total CCSD energy: -112.8942771695
+--------------------------------------------+
! 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: 3902
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 0.1575451632 4.2870219659
2 0.2788822402 7.5887717876
3 0.5305242002 14.4362978435
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.736732006304933
@@ 1 2 -112.615394929282957
@@ 1 3 -112.363752969322491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5620 %
Double Excitation Contribution : 8.4380 %
||T1||/||T2|| : 3.2941
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 | 56 | | 0.671502 |
| 3 3 | 1 1 | 61 | | -0.671502 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.156090 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.156090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191376
Printed all double excitations greater than 0.058097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7955 %
Double Excitation Contribution : 9.2045 %
||T1||/||T2|| : 3.1407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.433598 |
| 2 2 | 1 1 | 56 | | 0.582225 |
| 3 3 | 1 1 | 61 | | 0.582225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.134281 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.130886 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.134281 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.093872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4775 %
Double Excitation Contribution : 44.5225 %
||T1||/||T2|| : 1.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.239817 |
| 1 1 | 1 5 | 45 | | 0.615479 |
| 2 2 | 1 1 | 56 | | -0.208890 |
| 3 3 | 1 1 | 61 | | -0.208890 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.154711 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.342041 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.154711 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.342041 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.142753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9088
Printed all single excitations greater than 0.148966
Printed all double excitations greater than 0.133450
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.1023078436 2.7839380410
2 0.1320927958 3.5944278183
3 0.3527574230 9.5990177712
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.791969325849635
@@ 1 2 -112.762184373676348
@@ 1 3 -112.541519746452707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.8427 % / 0.6995 %
||T1||/||T2|| : 7.9901
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 | 56 | | 0.693178 |
| 3 3 | 1 1 | 61 | | 0.693178 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.028902 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.029908 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028902 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.029908 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9135 %
Double Excitation Contribution (+/-): 0.2269 % / 1.8596 %
||T1||/||T2|| : 6.8503
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 | 56 | | 0.693951 |
| 3 3 | 1 1 | 61 | | -0.693951 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030923 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030923 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.102971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4954 %
Double Excitation Contribution (+/-): 0.2635 % / 1.2411 %
||T1||/||T2|| : 8.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.956014 |
| 1 1 | 3 5 | 47 | | -0.231592 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027046 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.044769 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027046 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.044769 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.028686 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024532
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1943178850 5.2876586268
2 0.3781208966 10.2891929943
3 0.4112346874 11.1902650789
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.699959284518542
@@ 2 2 -112.516156272923268
@@ 2 3 -112.483042482106129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3593 %
Double Excitation Contribution : 6.6407 %
||T1||/||T2|| : 3.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096579 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.068850 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.089980 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.109161 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6120 %
Double Excitation Contribution : 16.3880 %
||T1||/||T2|| : 2.2588
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 | 26 | | 0.833734 |
| 2 1 | 1 4 | 16 | | -0.327411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.141994 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.163393 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.089162 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.210729 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.109730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.182879
Printed all double excitations greater than 0.080964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1045 %
Double Excitation Contribution : 38.8955 %
||T1||/||T2|| : 1.2534
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 | 26 | | 0.495111 |
| 2 1 | 1 4 | 16 | | 0.579162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.176192 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.381693 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.169855 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.164458 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.287782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.156339
Printed all double excitations greater than 0.124732
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1429589942 3.8901121175
2 0.3209308629 8.7329730140
3 0.3476831391 9.4609394810
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.751318175288461
@@ 2 2 -112.573346306633582
@@ 2 3 -112.546594030404236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.2373 % / 1.2609 %
||T1||/||T2|| : 8.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027667 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043460 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.026501 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.048995 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.028135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0257 %
Double Excitation Contribution (+/-): 0.4037 % / 4.5706 %
||T1||/||T2|| : 4.3707
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 | 26 | | 0.482722 |
| 2 1 | 1 4 | 16 | | 0.816674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.060343 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.047520 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.049124 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.102014 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.081592 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.107533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0598 %
Double Excitation Contribution (+/-): 0.3328 % / 3.6074 %
||T1||/||T2|| : 4.9375
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 | 26 | | 0.884315 |
| 2 1 | 1 4 | 16 | | -0.353943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063572 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.077384 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.050599 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.052804 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.055713 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.077955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1943178850 5.2876586268
2 0.3781208966 10.2891929943
3 0.4112346874 11.1902650789
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.699959284518542
@@ 3 2 -112.516156272923268
@@ 3 3 -112.483042482106129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3593 %
Double Excitation Contribution : 6.6407 %
||T1||/||T2|| : 3.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.068850 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096579 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060852 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.089980 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.109161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6120 %
Double Excitation Contribution : 16.3880 %
||T1||/||T2|| : 2.2588
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 | 28 | | 0.833734 |
| 3 1 | 1 4 | 16 | | -0.327411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.141994 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.089162 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.210729 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.163393 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.109730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.182879
Printed all double excitations greater than 0.080964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1045 %
Double Excitation Contribution : 38.8955 %
||T1||/||T2|| : 1.2534
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 | 28 | | 0.495111 |
| 3 1 | 1 4 | 16 | | 0.579162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.176192 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.169855 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.381693 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.287782 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.164458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.156339
Printed all double excitations greater than 0.124732
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1429589942 3.8901121175
2 0.3209308629 8.7329730140
3 0.3476831391 9.4609394810
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.751318175288461
@@ 3 2 -112.573346306633582
@@ 3 3 -112.546594030404236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.2373 % / 1.2609 %
||T1||/||T2|| : 8.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043460 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.026501 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.048995 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027667 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.028135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0257 %
Double Excitation Contribution (+/-): 0.4037 % / 4.5706 %
||T1||/||T2|| : 4.3707
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 | 28 | | 0.482722 |
| 3 1 | 1 4 | 16 | | 0.816674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.060343 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.102014 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.047520 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.049124 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.107533 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.081592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0598 %
Double Excitation Contribution (+/-): 0.3328 % / 3.6074 %
||T1||/||T2|| : 4.9375
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 | 28 | | 0.884315 |
| 3 1 | 1 4 | 16 | | -0.353943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063572 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.050599 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.052804 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.077384 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.077955 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.055713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039700
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.1546838898 4.2091627574
2 0.1575445750 4.2870059613
3 0.5133832864 13.9698698545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.739593279655679
@@ 4 2 -112.736732594462026
@@ 4 3 -112.380893883042873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3831 %
Double Excitation Contribution : 9.6169 %
||T1||/||T2|| : 3.0657
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 | 16 | | 0.667147 |
| 3 2 | 1 1 | 11 | | -0.667147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.129767 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.129767 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129767 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.129767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190140
Printed all double excitations greater than 0.062022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1209 %
Double Excitation Contribution : 12.8791 %
||T1||/||T2|| : 2.6009
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 | 16 | | 0.655015 |
| 3 2 | 1 1 | 11 | | 0.655015 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.158745 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.145768 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.145768 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.158745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186677
Printed all double excitations greater than 0.071775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5851 %
Double Excitation Contribution : 99.4149 %
||T1||/||T2|| : 0.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.072704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.925301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.015298
Printed all double excitations greater than 0.199414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.1320992921 3.5946045911
2 0.1470614648 4.0017460224
3 0.4665023950 12.6941759059
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.762177877395018
@@ 4 2 -112.747215704643082
@@ 4 3 -112.427774774465263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9138 %
Double Excitation Contribution (+/-): 0.2268 % / 1.8594 %
||T1||/||T2|| : 6.8509
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 | 16 | | 0.693944 |
| 3 2 | 1 1 | 11 | | 0.693958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057768 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.030928 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.045189 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.045187 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.030925 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0948 %
Double Excitation Contribution (+/-): 0.2104 % / 2.6948 %
||T1||/||T2|| : 5.7811
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 | 16 | | 0.691570 |
| 3 2 | 1 1 | 11 | | -0.691536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.073589 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.053752 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053755 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.073594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2778 %
Double Excitation Contribution (+/-): 7.0185 % / 92.7037 %
||T1||/||T2|| : 0.0528
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 | 16 | | 0.036874 |
| 3 2 | 1 1 | 11 | | -0.036876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.250835 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.884637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.010541
Printed all double excitations greater than 0.199722
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.8942771694906781
Iter. 1: Coupled cluster CC3 energy : -112.9454937119045894
Iter. 2: Coupled cluster CC3 energy : -112.9371947632282343
Iter. 3: Coupled cluster CC3 energy : -112.9413790643588271
Iter. 4: Coupled cluster CC3 energy : -112.9429385010660951
Iter. 5: Coupled cluster CC3 energy : -112.9428647588765813
Iter. 6: Coupled cluster CC3 energy : -112.9429789235619239
Iter. 7: Coupled cluster CC3 energy : -112.9429811920166884
Iter. 8: Coupled cluster CC3 energy : -112.9429907336879779
Iter. 9: Coupled cluster CC3 energy : -112.9429892777579028
Iter. 10: Coupled cluster CC3 energy : -112.9429899126356531
Iter. 11: Coupled cluster CC3 energy : -112.9429897791763295
Iter. 12: Coupled cluster CC3 energy : -112.9429900990341622
Iter. 13: Coupled cluster CC3 energy : -112.9429901748736285
Iter. 14: Coupled cluster CC3 energy : -112.9429902030944532
Iter. 15: Coupled cluster CC3 energy : -112.9429902068798413
CC3 energy converged to within 0.10D-07 is -112.942990206880
Final 2-norm of the CC vector function: 3.80050144D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.8942771695
Total CC3 energy: -112.9429902069
+--------------------------------------------+
! 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: 3902
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= 0.530524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757293682 4.7818393543
2 0.2952722906 8.0347677447
3 0.3913212326 10.6483924093
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.767260838707060
@@ 1 2 -112.647717916328659
@@ 1 3 -112.551668974296419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0514 %
Double Excitation Contribution : 13.9486 %
||T1||/||T2|| : 2.4838
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 | 56 | | 0.650768 |
| 3 3 | 1 1 | 61 | | -0.650768 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.215581 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.215581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.185528
Printed all double excitations greater than 0.074696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0446 %
Double Excitation Contribution : 37.9554 %
||T1||/||T2|| : 1.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.460197 |
| 2 2 | 1 1 | 56 | | 0.425244 |
| 3 3 | 1 1 | 61 | | 0.425244 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.269284 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.400119 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.269284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.157537
Printed all double excitations greater than 0.123216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3377 %
Double Excitation Contribution : 76.6623 %
||T1||/||T2|| : 0.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.428370 |
| 2 2 | 2 1 | 57 | | 0.127664 |
| 3 3 | 2 1 | 62 | | 0.127664 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.650245 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.393235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8908
Printed all single excitations greater than 0.096618
Printed all double excitations greater than 0.175114
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= 0.391321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177463 4.829006
2 0.285654 7.773052
3 0.431624 11.745088
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= 0.431624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176998 4.816365
2 0.287112 7.812728
3 0.424370 11.547690
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= 0.424370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177089 4.818838
2 0.286806 7.804393
3 0.425826 11.587306
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= 0.425826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177070 4.818323
2 0.286866 7.806014
3 0.425537 11.579444
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= 0.425537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177071 4.818358
2 0.286854 7.805682
3 0.425596 11.581047
Converged root to diff. -0.000059 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.517394547975726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0257 %
Double Excitation Contribution : 12.9743 %
||T1||/||T2|| : 2.5899
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 | 56 | | 0.654563 |
| 3 3 | 1 1 | 61 | | -0.654563 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.205492 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.205492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.186575
Printed all double excitations greater than 0.072040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3324 %
Double Excitation Contribution : 26.6676 %
||T1||/||T2|| : 1.6583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.450243 |
| 2 2 | 1 1 | 56 | | 0.493269 |
| 3 3 | 1 1 | 61 | | 0.493269 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.233603 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.292898 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.233603 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.150043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.171269
Printed all double excitations greater than 0.103281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2557 %
Double Excitation Contribution : 77.7443 %
||T1||/||T2|| : 0.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.439048 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.319016 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.732642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9118
Printed all single excitations greater than 0.094352
Printed all double excitations greater than 0.176345
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= 0.286854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178536 4.858208
2 0.283673 7.719123
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= 0.283673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178567 4.859054
2 0.283640 7.718231
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.659350430178179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9639 %
Double Excitation Contribution : 12.0361 %
||T1||/||T2|| : 2.7034
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 | 56 | | 0.658192 |
| 3 3 | 1 1 | 61 | | -0.658192 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.195456 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.195456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187578
Printed all double excitations greater than 0.069386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2533 %
Double Excitation Contribution : 20.7467 %
||T1||/||T2|| : 1.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.441395 |
| 2 2 | 1 1 | 56 | | 0.527070 |
| 3 3 | 1 1 | 61 | | 0.527070 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.207609 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.229276 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.207609 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.156388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.178049
Printed all double excitations greater than 0.091097
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179500 4.884436
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179497 4.884366
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.763493057569903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4838 %
Double Excitation Contribution : 11.5162 %
||T1||/||T2|| : 2.7719
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 | 56 | | 0.660195 |
| 3 3 | 1 1 | 61 | | -0.660195 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.189729 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.189729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188132
Printed all double excitations greater than 0.067871
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.352757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1312392063 3.5712004648
2 0.1576296565 4.2893211465
3 0.3486388452 9.4869455676
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.811751000625279
@@ 1 2 -112.785360550359314
@@ 1 3 -112.594351361668402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3274 %
Double Excitation Contribution (+/-): 1.8889 % / 0.7837 %
||T1||/||T2|| : 6.0346
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 | 56 | | 0.689025 |
| 3 3 | 1 1 | 61 | | 0.689025 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3154 %
Double Excitation Contribution (+/-): 0.2258 % / 3.4588 %
||T1||/||T2|| : 5.1127
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 | 56 | | 0.688216 |
| 3 3 | 1 1 | 61 | | -0.688216 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.155081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0315 %
Double Excitation Contribution (+/-): 0.3177 % / 1.6508 %
||T1||/||T2|| : 7.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.955355 |
| 1 1 | 3 5 | 47 | | -0.211819 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.029085 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052542 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.029085 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052542 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.035389 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.035389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028061
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= 0.348639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131211 3.570438
2 0.157633 4.289422
3 0.348683 9.488142
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.594307403489807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3380 %
Double Excitation Contribution (+/-): 1.8785 % / 0.7834 %
||T1||/||T2|| : 6.0470
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 | 56 | | 0.689063 |
| 3 3 | 1 1 | 61 | | 0.689063 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3283 %
Double Excitation Contribution (+/-): 0.2257 % / 3.4460 %
||T1||/||T2|| : 5.1220
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 | 56 | | 0.688264 |
| 3 3 | 1 1 | 61 | | -0.688264 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.154721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0323 %
Double Excitation Contribution (+/-): 0.3174 % / 1.6502 %
||T1||/||T2|| : 7.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.955362 |
| 1 1 | 3 5 | 47 | | -0.211837 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.029072 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052520 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.029072 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052520 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.035387 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.035387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028055
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= 0.157633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130158 3.541783
2 0.157775 4.293275
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= 0.157775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130160 3.541822
2 0.157776 4.293305
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.785214143663637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7049 %
Double Excitation Contribution (+/-): 1.5115 % / 0.7836 %
||T1||/||T2|| : 6.5246
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 | 56 | | 0.690428 |
| 3 3 | 1 1 | 61 | | 0.690428 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.031608 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.031608 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.101751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7991 %
Double Excitation Contribution (+/-): 0.2254 % / 2.9754 %
||T1||/||T2|| : 5.4992
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 | 56 | | 0.690036 |
| 3 3 | 1 1 | 61 | | -0.690036 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.140171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035782
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130062 3.539164
Converged root to diff. 0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.812928309226947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7424 %
Double Excitation Contribution (+/-): 1.4744 % / 0.7833 %
||T1||/||T2|| : 6.5798
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 | 56 | | 0.690569 |
| 3 3 | 1 1 | 61 | | 0.690569 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.031594 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.031594 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.100101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030051
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.411235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016147447 5.4862162798
2 0.3487520557 9.4900261821
3 0.4017330260 10.9317117203
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.741375462202370
@@ 2 2 -112.594238151165499
@@ 2 3 -112.541257180881303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3195 %
Double Excitation Contribution : 9.6805 %
||T1||/||T2|| : 3.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.136368 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103398 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099761 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.132090 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190073
Printed all double excitations greater than 0.062227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6362 %
Double Excitation Contribution : 68.3638 %
||T1||/||T2|| : 0.6803
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 | 26 | | -0.179756 |
| 2 1 | 1 4 | 16 | | 0.523084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.180102 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.583147 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.283805 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.383606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.112492
Printed all double excitations greater than 0.165365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0778 %
Double Excitation Contribution : 20.9222 %
||T1||/||T2|| : 1.9441
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 | 26 | | 0.867962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.192866 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097508 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.210279 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.134984 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.177851
Printed all double excitations greater than 0.091482
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= 0.401733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201685 5.488135
2 0.349217 9.502676
3 0.401814 10.933914
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.541176258565088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3710 %
Double Excitation Contribution : 9.6290 %
||T1||/||T2|| : 3.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.135963 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102975 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099715 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.131479 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.071476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7991 %
Double Excitation Contribution : 68.2009 %
||T1||/||T2|| : 0.6828
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 | 26 | | -0.182107 |
| 2 1 | 1 4 | 16 | | 0.523801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.181416 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.581882 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.282126 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.383728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.112781
Printed all double excitations greater than 0.165168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1793 %
Double Excitation Contribution : 20.8207 %
||T1||/||T2|| : 1.9501
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 | 26 | | 0.868459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.192526 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097233 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.208508 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.134540 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.177965
Printed all double excitations greater than 0.091260
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= 0.349217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202084 5.498989
2 0.351645 9.568760
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= 0.351645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202066 5.498487
2 0.351540 9.565877
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= 0.351540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202067 5.498515
2 0.351545 9.566028
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.591445142490869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6197 %
Double Excitation Contribution : 9.3803 %
||T1||/||T2|| : 3.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.943171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.133892 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100892 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099488 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.128560 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6016 %
Double Excitation Contribution : 67.3984 %
||T1||/||T2|| : 0.6955
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 | 26 | | -0.194322 |
| 2 1 | 1 4 | 16 | | 0.526907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.187865 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.575808 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.273715 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.384125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.114196
Printed all double excitations greater than 0.164193
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203222 5.529947
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203212 5.529678
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.739778291398721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1889 %
Double Excitation Contribution : 8.8111 %
||T1||/||T2|| : 3.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.946099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.128782 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095911 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.098851 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121861 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.061329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059367
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.347683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483311313 4.0362954048
2 0.3025815923 8.2336639619
3 0.3505166463 9.5380431334
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.794659075553909
@@ 2 2 -112.640408614616263
@@ 2 3 -112.592473560619709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6293 %
Double Excitation Contribution (+/-): 0.3969 % / 1.9739 %
||T1||/||T2|| : 6.4172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.202150 |
| 2 1 | 1 5 | 21 | | 0.957002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.044916 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.065811 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.058289 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.044554 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9586 %
Double Excitation Contribution (+/-): 3.5743 % / 19.4671 %
||T1||/||T2|| : 1.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.804361 |
| 2 1 | 1 5 | 21 | | -0.286860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.097870 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.174416 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.237613 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.152554 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.287275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.175452
Printed all double excitations greater than 0.096003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1995 %
Double Excitation Contribution (+/-): 4.9894 % / 30.8111 %
||T1||/||T2|| : 1.3391
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 | 26 | | 0.661066 |
| 2 1 | 1 4 | 16 | | 0.414475 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.361642 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.193599 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.127683 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.331588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.160249
Printed all double excitations greater than 0.119667
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= 0.350517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148303 4.035538
2 0.302488 8.231105
3 0.350420 9.535401
Converged root to diff. 0.000097 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.592570665377863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6272 %
Double Excitation Contribution (+/-): 0.3972 % / 1.9756 %
||T1||/||T2|| : 6.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.202255 |
| 2 1 | 1 5 | 21 | | 0.956969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.044948 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.065841 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.058345 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.044581 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9140 %
Double Excitation Contribution (+/-): 3.5886 % / 19.4974 %
||T1||/||T2|| : 1.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.803971 |
| 2 1 | 1 5 | 21 | | -0.287402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.097986 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.174815 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.237995 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.152529 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.287471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.175401
Printed all double excitations greater than 0.096096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9590 %
Double Excitation Contribution (+/-): 5.0172 % / 31.0239 %
||T1||/||T2|| : 1.3321
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 | 26 | | 0.657962 |
| 2 1 | 1 4 | 16 | | 0.416684 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.363260 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.194143 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.127838 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.332529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.159949
Printed all double excitations greater than 0.120068
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= 0.302488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148837 4.050057
2 0.304051 8.273659
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= 0.304051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148824 4.049706
2 0.304004 8.272363
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.638986454740561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6675 %
Double Excitation Contribution (+/-): 0.3908 % / 1.9417 %
||T1||/||T2|| : 6.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.200396 |
| 2 1 | 1 5 | 21 | | 0.957534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.044283 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.065059 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.057528 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.044211 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6305 %
Double Excitation Contribution (+/-): 3.3408 % / 19.0287 %
||T1||/||T2|| : 1.8629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.810239 |
| 2 1 | 1 5 | 21 | | -0.278510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.096392 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.167857 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.231942 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.152622 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.284409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.176216
Printed all double excitations greater than 0.094593
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150402 4.092645
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150393 4.092405
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.792597090061989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7814 %
Double Excitation Contribution (+/-): 0.3727 % / 1.8458 %
||T1||/||T2|| : 6.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042392 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.062870 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.055185 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.043049 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029790
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.411235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016147447 5.4862162798
2 0.3487520557 9.4900261821
3 0.4017330260 10.9317117203
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.741375462202370
@@ 3 2 -112.594238151165499
@@ 3 3 -112.541257180881303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3195 %
Double Excitation Contribution : 9.6805 %
||T1||/||T2|| : 3.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103398 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.136368 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072129 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099761 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.132090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190073
Printed all double excitations greater than 0.062227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6362 %
Double Excitation Contribution : 68.3638 %
||T1||/||T2|| : 0.6803
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 | 28 | | -0.179756 |
| 3 1 | 1 4 | 16 | | 0.523084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.180102 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.283805 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.583147 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.383606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.112492
Printed all double excitations greater than 0.165365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0778 %
Double Excitation Contribution : 20.9222 %
||T1||/||T2|| : 1.9441
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 | 28 | | 0.867962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097508 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.192866 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202964 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.134984 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.210279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.177851
Printed all double excitations greater than 0.091482
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= 0.401733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201685 5.488135
2 0.349217 9.502676
3 0.401814 10.933914
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.541176258565088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3710 %
Double Excitation Contribution : 9.6290 %
||T1||/||T2|| : 3.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102975 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.135963 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.071476 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099715 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.131479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7991 %
Double Excitation Contribution : 68.2009 %
||T1||/||T2|| : 0.6828
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 | 28 | | -0.182107 |
| 3 1 | 1 4 | 16 | | 0.523801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.181416 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.282126 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.581882 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.383728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.112781
Printed all double excitations greater than 0.165168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1793 %
Double Excitation Contribution : 20.8207 %
||T1||/||T2|| : 1.9501
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 | 28 | | 0.868459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097233 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.192526 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202210 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.134540 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.208508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.177965
Printed all double excitations greater than 0.091260
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= 0.349217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202084 5.498989
2 0.351645 9.568760
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= 0.351645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202066 5.498487
2 0.351540 9.565877
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= 0.351540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202067 5.498515
2 0.351545 9.566028
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.591445142490869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6197 %
Double Excitation Contribution : 9.3803 %
||T1||/||T2|| : 3.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.943171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100892 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.133892 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068346 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099488 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.128560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190389
Printed all double excitations greater than 0.061254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6016 %
Double Excitation Contribution : 67.3984 %
||T1||/||T2|| : 0.6955
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 | 28 | | -0.194322 |
| 3 1 | 1 4 | 16 | | 0.526907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.187865 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.273715 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.575808 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.384125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.114196
Printed all double excitations greater than 0.164193
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203222 5.529947
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203212 5.529678
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.739778291398721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1889 %
Double Excitation Contribution : 8.8111 %
||T1||/||T2|| : 3.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.946099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095911 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.128782 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061329 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.098851 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059367
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.347683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483311313 4.0362954048
2 0.3025815923 8.2336639619
3 0.3505166463 9.5380431334
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.794659075553909
@@ 3 2 -112.640408614616248
@@ 3 3 -112.592473560619709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6293 %
Double Excitation Contribution (+/-): 0.3969 % / 1.9739 %
||T1||/||T2|| : 6.4172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.202150 |
| 3 1 | 1 5 | 21 | | 0.957002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.065811 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.058289 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046319 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.044916 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.044554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9586 %
Double Excitation Contribution (+/-): 3.5743 % / 19.4671 %
||T1||/||T2|| : 1.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.804361 |
| 3 1 | 1 5 | 21 | | -0.286860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.097870 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.237613 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.174416 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.287275 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.152554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.175452
Printed all double excitations greater than 0.096003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1995 %
Double Excitation Contribution (+/-): 4.9894 % / 30.8111 %
||T1||/||T2|| : 1.3391
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 | 28 | | 0.661066 |
| 3 1 | 1 4 | 16 | | 0.414475 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.361642 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.193599 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.331588 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.127683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.160249
Printed all double excitations greater than 0.119667
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= 0.350517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148303 4.035538
2 0.302488 8.231105
3 0.350420 9.535401
Converged root to diff. 0.000097 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.592570665377863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6272 %
Double Excitation Contribution (+/-): 0.3972 % / 1.9756 %
||T1||/||T2|| : 6.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.202255 |
| 3 1 | 1 5 | 21 | | 0.956969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.065841 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.058345 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046350 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.044948 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.044581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9140 %
Double Excitation Contribution (+/-): 3.5886 % / 19.4974 %
||T1||/||T2|| : 1.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.803971 |
| 3 1 | 1 5 | 21 | | -0.287402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.097986 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.237995 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.174815 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.287471 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.152529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.175401
Printed all double excitations greater than 0.096096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9590 %
Double Excitation Contribution (+/-): 5.0172 % / 31.0239 %
||T1||/||T2|| : 1.3321
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 | 28 | | 0.657962 |
| 3 1 | 1 4 | 16 | | 0.416684 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.363260 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.194143 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.332529 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.127838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.159949
Printed all double excitations greater than 0.120068
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= 0.302488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148837 4.050057
2 0.304051 8.273659
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= 0.304051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148824 4.049706
2 0.304004 8.272363
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.638986454740561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6675 %
Double Excitation Contribution (+/-): 0.3908 % / 1.9417 %
||T1||/||T2|| : 6.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.200396 |
| 3 1 | 1 5 | 21 | | 0.957534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.065059 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.057528 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045730 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.044283 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.044211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6305 %
Double Excitation Contribution (+/-): 3.3408 % / 19.0287 %
||T1||/||T2|| : 1.8629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.810239 |
| 3 1 | 1 5 | 21 | | -0.278510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.096392 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.231942 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.167857 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.284409 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.152622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.176216
Printed all double excitations greater than 0.094593
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150402 4.092645
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150393 4.092405
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.792597090061989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7814 %
Double Excitation Contribution (+/-): 0.3727 % / 1.8458 %
||T1||/||T2|| : 6.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.062870 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.055185 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043852 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042392 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.043049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029790
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.513383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745724175 4.7503571248
2 0.1759650202 4.7882517733
3 0.4355524851 11.8519860146
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.768417789387627
@@ 4 2 -112.767025186636886
@@ 4 3 -112.507437721820580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8165 %
Double Excitation Contribution : 18.1835 %
||T1||/||T2|| : 2.1212
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 | 16 | | 0.634530 |
| 3 2 | 1 1 | 11 | | -0.634530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.190429 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.190429 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.190429 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.190429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.180905
Printed all double excitations greater than 0.085284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8180 %
Double Excitation Contribution : 21.1820 %
||T1||/||T2|| : 1.9290
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 | 16 | | 0.622838 |
| 3 2 | 1 1 | 11 | | 0.622838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.210640 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.198030 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.198030 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.210640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.177559
Printed all double excitations greater than 0.092048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6852 %
Double Excitation Contribution : 99.3148 %
||T1||/||T2|| : 0.0831
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 | 16 | | 0.042679 |
| 3 2 | 1 1 | 11 | | 0.042679 |
| 4 1 | 1 5 | 9 | | -0.054517 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.940390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.016556
Printed all double excitations greater than 0.199314
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= 0.435552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175169 4.766585
2 0.176956 4.815222
3 0.440003 11.973080
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= 0.440003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175133 4.765623
2 0.176903 4.813776
3 0.439763 11.966554
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= 0.439763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175137 4.765727
2 0.176907 4.813895
3 0.439776 11.966907
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.503214442625676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9579 %
Double Excitation Contribution : 17.0421 %
||T1||/||T2|| : 2.2063
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 | 16 | | 0.639017 |
| 3 2 | 1 1 | 11 | | -0.639017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.183170 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.183170 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.183170 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.183170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182162
Printed all double excitations greater than 0.082564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8685 %
Double Excitation Contribution : 20.1315 %
||T1||/||T2|| : 1.9918
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 | 16 | | 0.627053 |
| 3 2 | 1 1 | 11 | | 0.627053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.204585 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.191767 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.191767 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.204585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.178738
Printed all double excitations greater than 0.089736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6309 %
Double Excitation Contribution : 99.3691 %
||T1||/||T2|| : 0.0797
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 | 16 | | 0.038811 |
| 3 2 | 1 1 | 11 | | 0.038811 |
| 4 1 | 1 5 | 9 | | -0.055524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.942074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.015886
Printed all double excitations greater than 0.199368
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= 0.176907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176844 4.812163
2 0.179515 4.884846
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= 0.179515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176821 4.811531
2 0.179487 4.884098
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.763502906588357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5280 %
Double Excitation Contribution : 14.4720 %
||T1||/||T2|| : 2.4310
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 | 16 | | 0.649014 |
| 3 2 | 1 1 | 11 | | -0.649014 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.165857 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.165857 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.165857 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.165857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.184963
Printed all double excitations greater than 0.076084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3387 %
Double Excitation Contribution : 17.6613 %
||T1||/||T2|| : 2.1592
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 | 16 | | 0.636859 |
| 3 2 | 1 1 | 11 | | 0.636859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.189575 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.176489 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.176489 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.189575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.181481
Printed all double excitations greater than 0.084051
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176850 4.812328
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.766140386076955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5393 %
Double Excitation Contribution : 14.4607 %
||T1||/||T2|| : 2.4321
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 | 16 | | 0.649055 |
| 3 2 | 1 1 | 11 | | -0.649055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.165794 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.165794 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.165794 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.165794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.184975
Printed all double excitations greater than 0.076055
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.466502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1577080875 4.2914553611
2 0.1682023740 4.5770194236
3 0.3877669298 10.5516749098
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.785282119412329
@@ 4 2 -112.774787832891093
@@ 4 3 -112.555223277112390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution (+/-): 0.2251 % / 3.9151 %
||T1||/||T2|| : 4.8118
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 | 16 | | 0.686495 |
| 3 2 | 1 1 | 11 | | 0.686496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.093273 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.074872 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.074871 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.093273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7507 %
Double Excitation Contribution (+/-): 0.2246 % / 5.0247 %
||T1||/||T2|| : 4.2485
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 | 16 | | 0.682992 |
| 3 2 | 1 1 | 11 | | -0.682992 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.106983 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.082424 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.082424 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.106983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8034 %
Double Excitation Contribution (+/-): 6.2300 % / 92.9666 %
||T1||/||T2|| : 0.0900
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 | 16 | | 0.063068 |
| 3 2 | 1 1 | 11 | | -0.063068 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.237446 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.905834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.017927
Printed all double excitations greater than 0.199195
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= 0.387767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157636 4.289507
2 0.168716 4.590989
3 0.392146 10.670838
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= 0.392146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157636 4.289481
2 0.168686 4.590174
3 0.391915 10.664540
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= 0.391915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157633 4.289404
2 0.168683 4.590110
3 0.391927 10.664875
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.551063242116541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1785 %
Double Excitation Contribution (+/-): 0.2259 % / 3.5956 %
||T1||/||T2|| : 5.0168
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 | 16 | | 0.687698 |
| 3 2 | 1 1 | 11 | | 0.687698 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.088682 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.070413 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.070413 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.088682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0902 %
Double Excitation Contribution (+/-): 0.2235 % / 4.6864 %
||T1||/||T2|| : 4.4008
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 | 16 | | 0.684285 |
| 3 2 | 1 1 | 11 | | -0.684285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.102845 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.078168 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.078168 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.102845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7397 %
Double Excitation Contribution (+/-): 6.3214 % / 92.9389 %
||T1||/||T2|| : 0.0863
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 | 16 | | 0.060511 |
| 3 2 | 1 1 | 11 | | -0.060511 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.239282 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.905585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.017201
Printed all double excitations greater than 0.199259
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= 0.168683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157761 4.292905
2 0.169992 4.625709
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= 0.169992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157772 4.293193
2 0.170001 4.625957
Converged root to diff. -0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.772989418491264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7781 %
Double Excitation Contribution (+/-): 0.2255 % / 2.9964 %
||T1||/||T2|| : 5.4807
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 | 16 | | 0.689957 |
| 3 2 | 1 1 | 11 | | 0.689957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.079341 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061506 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061506 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7562 %
Double Excitation Contribution (+/-): 0.2199 % / 4.0238 %
||T1||/||T2|| : 4.7502
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 | 16 | | 0.686818 |
| 3 2 | 1 1 | 11 | | -0.686818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.094093 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.069499 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069499 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.094093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041201
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157778 4.293364
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.785211967626566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7981 %
Double Excitation Contribution (+/-): 0.2252 % / 2.9767 %
||T1||/||T2|| : 5.4984
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 | 16 | | 0.690033 |
| 3 2 | 1 1 | 11 | | 0.690033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.079034 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061186 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061186 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035787
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5372228455
Total MP2 energy: -112.9069782972
Total CC2 energy: -112.9655194832
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2183237 | 5.94089 | 47916.507 | 92.84 |
| ^1A1 | 2 | 0.2600602 | 7.07660 | 57076.624 | 87.36 |
| ^1A1 | 3 | 0.5077407 | 13.81633 | 111436.196 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1513521 | 4.11850 | 33217.936 | 98.08 |
| ^3A1 | 2 | 0.1811458 | 4.92923 | 39756.916 | 97.69 |
| ^3A1 | 3 | 0.3775126 | 10.27264 | 82854.447 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2222871 | 6.04874 | 48786.380 | 92.97 |
| ^1B1 | 2 | 0.4316688 | 11.74631 | 94740.347 | 91.47 |
| ^1B1 | 3 | 0.4570785 | 12.43774 | 100317.127 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1734943 | 4.72102 | 38077.606 | 98.40 |
| ^3B1 | 2 | 0.3473636 | 9.45224 | 76237.495 | 96.76 |
| ^3B1 | 3 | 0.4038685 | 10.98982 | 88638.885 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2222871 | 6.04874 | 48786.380 | 92.97 |
| ^1B2 | 2 | 0.4316688 | 11.74631 | 94740.347 | 91.47 |
| ^1B2 | 3 | 0.4570785 | 12.43774 | 100317.127 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1734943 | 4.72102 | 38077.606 | 98.40 |
| ^3B2 | 2 | 0.3473636 | 9.45224 | 76237.495 | 96.76 |
| ^3B2 | 3 | 0.4038685 | 10.98982 | 88638.885 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2060429 | 5.60671 | 45221.181 | 91.12 |
| ^1A2 | 2 | 0.2183269 | 5.94098 | 47917.214 | 89.33 |
| ^1A2 | 3 | 0.7657528 | 20.83719 | 168063.301 | 84.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1811467 | 4.92925 | 39757.094 | 97.69 |
| ^3A2 | 2 | 0.2022780 | 5.50427 | 44394.897 | 97.12 |
| ^3A2 | 3 | 0.7675971 | 20.88738 | 168468.083 | 94.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7471958099
2 ^1A1 -112.7054592476
3 ^1A1 -112.4577788103
1 ^3A1 -112.8141674282
2 ^3A1 -112.7843736426
3 ^3A1 -112.5880068408
1 ^1B1 -112.7432323800
2 ^1B1 -112.5338506960
3 ^1B1 -112.5084410181
1 ^3B1 -112.7920251423
2 ^3B1 -112.6181558959
3 ^3B1 -112.5616510039
1 ^1B2 -112.7432323800
2 ^1B2 -112.5338506960
3 ^1B2 -112.5084410181
1 ^3B2 -112.7920251423
2 ^3B2 -112.6181558959
3 ^3B2 -112.5616510039
1 ^1A2 -112.7594766182
2 ^1A2 -112.7471925893
3 ^1A2 -112.1997667309
1 ^3A2 -112.7843728328
2 ^3A2 -112.7632414450
3 ^3A2 -112.1979224094
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.9655194832
Total CCSD energy: -112.8942771695
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1575452 | 4.28702 | 34577.166 | 91.56 |
| ^1A1 | 2 | 0.2788822 | 7.58877 | 61207.576 | 90.80 |
| ^1A1 | 3 | 0.5305242 | 14.43630 | 116436.602 | 55.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1023078 | 2.78394 | 22453.976 | 98.46 |
| ^3A1 | 2 | 0.1320928 | 3.59443 | 28991.017 | 97.91 |
| ^3A1 | 3 | 0.3527574 | 9.59902 | 77421.305 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1943179 | 5.28766 | 42647.846 | 93.36 |
| ^1B1 | 2 | 0.3781209 | 10.28919 | 82987.944 | 83.61 |
| ^1B1 | 3 | 0.4112347 | 11.19027 | 90255.581 | 61.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1429590 | 3.89011 | 31375.872 | 98.50 |
| ^3B1 | 2 | 0.3209309 | 8.73297 | 70436.182 | 95.03 |
| ^3B1 | 3 | 0.3476831 | 9.46094 | 76307.628 | 96.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1943179 | 5.28766 | 42647.846 | 93.36 |
| ^1B2 | 2 | 0.3781209 | 10.28919 | 82987.944 | 83.61 |
| ^1B2 | 3 | 0.4112347 | 11.19027 | 90255.581 | 61.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1429590 | 3.89011 | 31375.872 | 98.50 |
| ^3B2 | 2 | 0.3209309 | 8.73297 | 70436.182 | 95.03 |
| ^3B2 | 3 | 0.3476831 | 9.46094 | 76307.628 | 96.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1546839 | 4.20916 | 33949.189 | 90.38 |
| ^1A2 | 2 | 0.1575446 | 4.28701 | 34577.037 | 87.12 |
| ^1A2 | 3 | 0.5133833 | 13.96987 | 112674.607 | 0.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1320993 | 3.59460 | 28992.443 | 97.91 |
| ^3A2 | 2 | 0.1470615 | 4.00175 | 32276.260 | 97.09 |
| ^3A2 | 3 | 0.4665024 | 12.69418 | 102385.440 | 0.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7367320063
2 ^1A1 -112.6153949293
3 ^1A1 -112.3637529693
1 ^3A1 -112.7919693258
2 ^3A1 -112.7621843737
3 ^3A1 -112.5415197465
1 ^1B1 -112.6999592845
2 ^1B1 -112.5161562729
3 ^1B1 -112.4830424821
1 ^3B1 -112.7513181753
2 ^3B1 -112.5733463066
3 ^3B1 -112.5465940304
1 ^1B2 -112.6999592845
2 ^1B2 -112.5161562729
3 ^1B2 -112.4830424821
1 ^3B2 -112.7513181753
2 ^3B2 -112.5733463066
3 ^3B2 -112.5465940304
1 ^1A2 -112.7395932797
2 ^1A2 -112.7367325945
3 ^1A2 -112.3808938830
1 ^3A2 -112.7621778774
2 ^3A2 -112.7472157046
3 ^3A2 -112.4277747745
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.8942771695
Total CC3 energy: -112.9429902069
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1794971 | 4.88437 | 39395.070 | 88.48 |
| ^1A1 | 2 | 0.2836398 | 7.71823 | 62251.735 | 79.25 |
| ^1A1 | 3 | 0.4255957 | 11.58105 | 93407.449 | 22.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1300619 | 3.53916 | 28545.287 | 97.74 |
| ^3A1 | 2 | 0.1577761 | 4.29331 | 34627.843 | 96.80 |
| ^3A1 | 3 | 0.3486828 | 9.48814 | 76527.029 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2032119 | 5.52968 | 44599.860 | 91.19 |
| ^1B1 | 2 | 0.3515451 | 9.56603 | 77155.223 | 32.60 |
| ^1B1 | 3 | 0.4018139 | 10.93391 | 88187.967 | 79.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1503931 | 4.09240 | 33007.474 | 97.78 |
| ^3B1 | 2 | 0.3040038 | 8.27236 | 66721.111 | 77.63 |
| ^3B1 | 3 | 0.3504195 | 9.53540 | 76908.199 | 63.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2032119 | 5.52968 | 44599.860 | 91.19 |
| ^1B2 | 2 | 0.3515451 | 9.56603 | 77155.223 | 32.60 |
| ^1B2 | 3 | 0.4018139 | 10.93391 | 88187.967 | 79.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1503931 | 4.09240 | 33007.474 | 97.78 |
| ^3B2 | 2 | 0.3040038 | 8.27236 | 66721.111 | 77.63 |
| ^3B2 | 3 | 0.3504195 | 9.53540 | 76908.199 | 63.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1768498 | 4.81233 | 38814.049 | 85.54 |
| ^1A2 | 2 | 0.1794873 | 4.88410 | 39392.909 | 82.34 |
| ^1A2 | 3 | 0.4397758 | 11.96691 | 96519.623 | 0.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1577782 | 4.29336 | 34628.321 | 96.80 |
| ^3A2 | 2 | 0.1700008 | 4.62596 | 37310.860 | 95.76 |
| ^3A2 | 3 | 0.3919270 | 10.66488 | 86018.025 | 0.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7634930576
2 ^1A1 -112.6593504302
3 ^1A1 -112.5173945480
1 ^3A1 -112.8129283092
2 ^3A1 -112.7852141437
3 ^3A1 -112.5943074035
1 ^1B1 -112.7397782914
2 ^1B1 -112.5914451425
3 ^1B1 -112.5411762586
1 ^3B1 -112.7925970901
2 ^3B1 -112.6389864547
3 ^3B1 -112.5925706654
1 ^1B2 -112.7397782914
2 ^1B2 -112.5914451425
3 ^1B2 -112.5411762586
1 ^3B2 -112.7925970901
2 ^3B2 -112.6389864547
3 ^3B2 -112.5925706654
1 ^1A2 -112.7661403861
2 ^1A2 -112.7635029066
3 ^1A2 -112.5032144426
1 ^3A2 -112.7852119676
2 ^3A2 -112.7729894185
3 ^3A2 -112.5510632421
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2180.157 290.832
Date and time (Linux) : Wed Oct 9 14:41:54 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 36 minutes 20 seconds
Total wall time used in DALTON: 4 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 14:41:54 2019
Host name : nazare078.cluster
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