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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:40:47 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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 14:40:47 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.037 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 14:40:47 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 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 : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:40:47 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6514
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5031
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.9012416612303866
Iter. 1: Coupled cluster CC2 energy : -112.8931984425574626
Iter. 2: Coupled cluster CC2 energy : -112.9275547184904980
Iter. 3: Coupled cluster CC2 energy : -112.9630029718068585
Iter. 4: Coupled cluster CC2 energy : -112.9597726848130463
Iter. 5: Coupled cluster CC2 energy : -112.9591212333602783
Iter. 6: Coupled cluster CC2 energy : -112.9597353969707001
Iter. 7: Coupled cluster CC2 energy : -112.9597605059131809
Iter. 8: Coupled cluster CC2 energy : -112.9597067340299787
Iter. 9: Coupled cluster CC2 energy : -112.9597127049172798
Iter. 10: Coupled cluster CC2 energy : -112.9597148287211326
Iter. 11: Coupled cluster CC2 energy : -112.9597172949211199
Iter. 12: Coupled cluster CC2 energy : -112.9597179361064150
Iter. 13: Coupled cluster CC2 energy : -112.9597184717942895
Iter. 14: Coupled cluster CC2 energy : -112.9597185136701540
Iter. 15: Coupled cluster CC2 energy : -112.9597185588168031
Iter. 16: Coupled cluster CC2 energy : -112.9597185662270533
CC2 energy converged to within 0.10D-07 is -112.959718566227
Final 2-norm of the CC vector function: 8.00074383D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5372228455
Total MP2 energy: -112.9012416612
Total CC2 energy: -112.9597185662
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183121619 5.9405761142
2 0.2600477594 7.0762594945
3 0.5079567035 13.8222050200
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.741406404362678
@@ 1 2 -112.699670806805926
@@ 1 3 -112.451761862763476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8435 %
Double Excitation Contribution : 7.1565 %
||T1||/||T2|| : 3.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.675765 |
| 3 3 | 1 1 | 39 | | -0.675765 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.056852 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.056852 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135064 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.055030 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.135064 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.055030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192711
Printed all double excitations greater than 0.053503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3639 %
Double Excitation Contribution : 12.6361 %
||T1||/||T2|| : 2.6294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.288284 |
| 2 2 | 1 1 | 34 | | 0.614580 |
| 3 3 | 1 1 | 39 | | 0.614580 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135954 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.226612 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.135954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.186937
Printed all double excitations greater than 0.071095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3232 %
Double Excitation Contribution : 8.6768 %
||T1||/||T2|| : 3.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.206154 |
| 1 1 | 1 3 | 23 | | 0.883281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.093409 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.124474 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.124474 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.061874 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.103430 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.061874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.191126
Printed all double excitations greater than 0.058913
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513549121 4.1185766655
2 0.1811130402 4.9283365212
3 0.3775451992 10.2735274713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.808363654117400
@@ 1 2 -112.778605526069782
@@ 1 3 -112.582173367053954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0782 %
Double Excitation Contribution (+/-): 1.3200 % / 0.6018 %
||T1||/||T2|| : 7.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691975 |
| 3 3 | 1 1 | 39 | | 0.691975 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.093051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6879 %
Double Excitation Contribution (+/-): 0.3844 % / 1.9278 %
||T1||/||T2|| : 6.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.692686 |
| 3 3 | 1 1 | 39 | | 0.692686 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3832 %
Double Excitation Contribution (+/-): 0.5380 % / 1.0788 %
||T1||/||T2|| : 7.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.958516 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.041150 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.051624 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.041150 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.051624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025431
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2223594840 6.0507093529
2 0.4318978994 11.7525396806
3 0.4575596786 12.4508322120
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.737359082187240
@@ 2 2 -112.527820666807074
@@ 2 3 -112.502158887676757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9705 %
Double Excitation Contribution : 7.0295 %
||T1||/||T2|| : 3.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.086381 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112664 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.133733 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061653 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5824 %
Double Excitation Contribution : 8.4176 %
||T1||/||T2|| : 3.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.832395 |
| 2 1 | 1 2 | 6 | | -0.443884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130637 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.098999 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.122032 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.092044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1305 %
Double Excitation Contribution : 9.8695 %
||T1||/||T2|| : 3.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.713027 |
| 2 1 | 1 2 | 6 | | 0.595169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.069033 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076775 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.091579 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.084890 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152321 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.131506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189874
Printed all double excitations greater than 0.062832
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735378083 4.7222039756
2 0.3476857174 9.4610096408
3 0.4038134726 10.9883235531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.786180757965667
@@ 2 2 -112.612032848815986
@@ 2 3 -112.555905093589061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4030 %
Double Excitation Contribution (+/-): 0.4718 % / 1.1252 %
||T1||/||T2|| : 7.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.026834 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041317 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.053710 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.040625 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.027089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7648 %
Double Excitation Contribution (+/-): 0.8208 % / 2.4144 %
||T1||/||T2|| : 5.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.286178 |
| 2 1 | 1 2 | 6 | | 0.918618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048328 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.070016 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.067191 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.086317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.4268 % / 1.3393 %
||T1||/||T2|| : 7.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.956412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.060809 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.046277 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.053360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026579
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2223594840 6.0507093529
2 0.4318978994 11.7525396806
3 0.4575596786 12.4508322120
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.737359082187240
@@ 3 2 -112.527820666807074
@@ 3 3 -112.502158887676757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9705 %
Double Excitation Contribution : 7.0295 %
||T1||/||T2|| : 3.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.086381 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.133733 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.055015 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.112664 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5824 %
Double Excitation Contribution : 8.4176 %
||T1||/||T2|| : 3.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.832395 |
| 3 1 | 1 2 | 6 | | -0.443884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.098999 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130637 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.092044 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.122032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1305 %
Double Excitation Contribution : 9.8695 %
||T1||/||T2|| : 3.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.713027 |
| 3 1 | 1 2 | 6 | | 0.595169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.069033 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076775 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.084890 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.091579 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.131506 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189874
Printed all double excitations greater than 0.062832
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735378083 4.7222039756
2 0.3476857174 9.4610096408
3 0.4038134726 10.9883235531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.786180757965667
@@ 3 2 -112.612032848815986
@@ 3 3 -112.555905093589061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4030 %
Double Excitation Contribution (+/-): 0.4718 % / 1.1252 %
||T1||/||T2|| : 7.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.026834 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.040625 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.053710 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.027089 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7648 %
Double Excitation Contribution (+/-): 0.8208 % / 2.4144 %
||T1||/||T2|| : 5.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.286178 |
| 3 1 | 1 2 | 6 | | 0.918618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048328 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.086317 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.070016 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.067191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.4268 % / 1.3393 %
||T1||/||T2|| : 7.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.956412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.053360 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.060809 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.046277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026579
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.2059894396 5.6052577846
2 0.2183153845 5.9406638057
3 0.7657622788 20.8374515824
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.753729126610637
@@ 4 2 -112.741403181760120
@@ 4 3 -112.193956287409165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1181 %
Double Excitation Contribution : 8.8819 %
||T1||/||T2|| : 3.2030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669418 |
| 3 2 | 1 1 | 7 | | -0.669368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.119945 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.119946 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.119954 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3351 %
Double Excitation Contribution : 10.6649 %
||T1||/||T2|| : 2.8942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.662864 |
| 3 2 | 1 1 | 7 | | 0.662883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137150 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127834 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127829 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.137146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189035
Printed all double excitations greater than 0.065314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8375 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 | 13 | | 0.634949 |
| 3 2 | 2 1 | 8 | | 0.635071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.161027 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.162022 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.161001 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.161994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
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: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811137938 4.9283570296
2 0.2022978142 5.5048035467
3 0.7676068973 20.8876462050
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.778604772397699
@@ 4 2 -112.757420752040360
@@ 4 3 -112.192111668915587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6879 %
Double Excitation Contribution (+/-): 0.3843 % / 1.9278 %
||T1||/||T2|| : 6.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.692685 |
| 3 2 | 1 1 | 7 | | 0.692688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056604 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051807 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051804 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1232 %
Double Excitation Contribution (+/-): 0.4180 % / 2.4587 %
||T1||/||T2|| : 5.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691128 |
| 3 2 | 1 1 | 7 | | -0.691122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.066417 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.056751 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.056748 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6751 %
Double Excitation Contribution (+/-): 1.2692 % / 4.0557 %
||T1||/||T2|| : 4.2166
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 | 13 | | 0.675893 |
| 3 2 | 2 1 | 8 | | 0.675068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.081496 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.058573 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.081996 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.058653 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.081607 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.082103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046152
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9597185662270533
Iter. 1: Coupled cluster CCSD energy : -112.8315970663966539
Iter. 2: Coupled cluster CCSD energy : -112.8776912729735358
Iter. 3: Coupled cluster CCSD energy : -112.8910447300936966
Iter. 4: Coupled cluster CCSD energy : -112.8908692878239606
Iter. 5: Coupled cluster CCSD energy : -112.8898302058580043
Iter. 6: Coupled cluster CCSD energy : -112.8893257493858897
Iter. 7: Coupled cluster CCSD energy : -112.8890966536927039
Iter. 8: Coupled cluster CCSD energy : -112.8890574091899737
Iter. 9: Coupled cluster CCSD energy : -112.8890441572688701
Iter. 10: Coupled cluster CCSD energy : -112.8890504064411999
Iter. 11: Coupled cluster CCSD energy : -112.8890464176074886
Iter. 12: Coupled cluster CCSD energy : -112.8890457757947701
Iter. 13: Coupled cluster CCSD energy : -112.8890456509592042
Iter. 14: Coupled cluster CCSD energy : -112.8890456247919616
Iter. 15: Coupled cluster CCSD energy : -112.8890455928792278
Iter. 16: Coupled cluster CCSD energy : -112.8890456006447494
CCSD energy converged to within 0.10D-07 is -112.889045600645
Final 2-norm of the CC vector function: 7.21122717D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.9597185662
Total CCSD energy: -112.8890456006
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575229465 4.2864174185
2 0.2788277879 7.5872900656
3 0.5301088841 14.4249965177
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.731522654164905
@@ 1 2 -112.610217812721572
@@ 1 3 -112.358936716569829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5439 %
Double Excitation Contribution : 8.4561 %
||T1||/||T2|| : 3.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671445 |
| 3 3 | 1 1 | 39 | | -0.671445 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.156235 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.156235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191357
Printed all double excitations greater than 0.058159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7749 %
Double Excitation Contribution : 9.2251 %
||T1||/||T2|| : 3.1369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.433586 |
| 2 2 | 1 1 | 34 | | 0.582156 |
| 3 3 | 1 1 | 39 | | 0.582156 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.134425 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.130970 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134425 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190552
Printed all double excitations greater than 0.060746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8702 %
Double Excitation Contribution : 46.1298 %
||T1||/||T2|| : 1.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.231735 |
| 1 1 | 1 3 | 23 | | 0.607879 |
| 2 2 | 1 1 | 34 | | -0.206027 |
| 3 3 | 1 1 | 39 | | -0.206027 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.157444 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.352761 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.157444 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.352761 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.141925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.146793
Printed all double excitations greater than 0.135838
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1023620252 2.7854123974
2 0.1321093242 3.5948775780
3 0.3527739470 9.5994674101
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.786683575400403
@@ 1 2 -112.756936276465225
@@ 1 3 -112.536271653679648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.8445 % / 0.7011 %
||T1||/||T2|| : 7.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693179 |
| 3 3 | 1 1 | 39 | | 0.693179 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028961 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.029960 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.028961 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.029960 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9094 %
Double Excitation Contribution (+/-): 0.2273 % / 1.8633 %
||T1||/||T2|| : 6.8435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.693944 |
| 3 3 | 1 1 | 39 | | 0.693944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.030967 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030967 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4900 %
Double Excitation Contribution (+/-): 0.2636 % / 1.2464 %
||T1||/||T2|| : 8.0761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.956051 |
| 1 1 | 3 3 | 25 | | -0.231359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027061 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.044802 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027061 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.044802 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.028902 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.028902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024577
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943715331 5.2891184677
2 0.3780195760 10.2864359219
3 0.4112042434 11.1894366563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.694674067505474
@@ 2 2 -112.511026024627611
@@ 2 3 -112.477841357232364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3407 %
Double Excitation Contribution : 6.6593 %
||T1||/||T2|| : 3.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090150 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068870 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096642 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.109417 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5219 %
Double Excitation Contribution : 16.4781 %
||T1||/||T2|| : 2.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.833758 |
| 2 1 | 1 2 | 6 | | -0.326006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.163590 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.089246 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.142704 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.211500 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.110261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.182781
Printed all double excitations greater than 0.081186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6815 %
Double Excitation Contribution : 39.3185 %
||T1||/||T2|| : 1.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.494191 |
| 2 1 | 1 2 | 6 | | 0.576329 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.177492 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.383611 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.170414 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.165652 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.290094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.155797
Printed all double excitations greater than 0.125409
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430560357 3.8927527496
2 0.3210329509 8.7357509722
3 0.3476184968 9.4591804739
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.745989564993934
@@ 2 2 -112.568012649699540
@@ 2 3 -112.541427103882128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4968 %
Double Excitation Contribution (+/-): 0.2376 % / 1.2656 %
||T1||/||T2|| : 8.0948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.970046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027693 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043516 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.026569 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049143 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.028218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9813 %
Double Excitation Contribution (+/-): 0.4065 % / 4.6122 %
||T1||/||T2|| : 4.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.486018 |
| 2 1 | 1 2 | 6 | | 0.814482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.060386 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.047881 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.049328 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.102201 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.082119 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.108411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9948 %
Double Excitation Contribution (+/-): 0.3381 % / 3.6670 %
||T1||/||T2|| : 4.8957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.883311 |
| 2 1 | 1 2 | 6 | | -0.355721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.077379 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.050598 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.064236 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.053362 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.056616 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.079367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040026
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943715331 5.2891184677
2 0.3780195760 10.2864359219
3 0.4112042434 11.1894366563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.694674067505474
@@ 3 2 -112.511026024627625
@@ 3 3 -112.477841357232364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3407 %
Double Excitation Contribution : 6.6593 %
||T1||/||T2|| : 3.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090150 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096642 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060994 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068870 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.109417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5219 %
Double Excitation Contribution : 16.4781 %
||T1||/||T2|| : 2.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.833758 |
| 3 1 | 1 2 | 6 | | -0.326006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.142704 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.089246 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.163590 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.211500 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.110261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.182781
Printed all double excitations greater than 0.081186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6815 %
Double Excitation Contribution : 39.3185 %
||T1||/||T2|| : 1.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.494191 |
| 3 1 | 1 2 | 6 | | 0.576329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.177492 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.170414 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.383611 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.290094 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.165652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.155797
Printed all double excitations greater than 0.125409
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430560357 3.8927527496
2 0.3210329509 8.7357509722
3 0.3476184968 9.4591804739
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.745989564993934
@@ 3 2 -112.568012649699540
@@ 3 3 -112.541427103882128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4968 %
Double Excitation Contribution (+/-): 0.2376 % / 1.2656 %
||T1||/||T2|| : 8.0948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.970046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043516 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.026569 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049143 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027693 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.028218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9813 %
Double Excitation Contribution (+/-): 0.4065 % / 4.6122 %
||T1||/||T2|| : 4.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.486018 |
| 3 1 | 1 2 | 6 | | 0.814482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.060386 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.047881 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.102201 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.049328 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.108411 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.082119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9948 %
Double Excitation Contribution (+/-): 0.3381 % / 3.6670 %
||T1||/||T2|| : 4.8957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.883311 |
| 3 1 | 1 2 | 6 | | -0.355721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.064236 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.050598 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.077379 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.053362 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.079367 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.056616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040026
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1546702560 4.2087917619
2 0.1575223834 4.2864020966
3 0.5126132783 13.9489168668
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.734375344642984
@@ 4 2 -112.731523217235946
@@ 4 3 -112.376432322350283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3671 %
Double Excitation Contribution : 9.6329 %
||T1||/||T2|| : 3.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.667095 |
| 3 2 | 1 1 | 7 | | -0.667094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.129880 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.129880 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129881 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.129881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190123
Printed all double excitations greater than 0.062074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0954 %
Double Excitation Contribution : 12.9046 %
||T1||/||T2|| : 2.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.654928 |
| 3 2 | 1 1 | 7 | | 0.654928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.158895 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.145885 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.145885 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.158895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186650
Printed all double excitations greater than 0.071846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5856 %
Double Excitation Contribution : 99.4144 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.072714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.925391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.015305
Printed all double excitations greater than 0.199414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321162610 3.5950663377
2 0.1470664983 4.0018829883
3 0.4656761808 12.6716934741
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.756929339671046
@@ 4 2 -112.741979102393046
@@ 4 3 -112.423369419811479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9097 %
Double Excitation Contribution (+/-): 0.2272 % / 1.8630 %
||T1||/||T2|| : 6.8440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693936 |
| 3 2 | 1 1 | 7 | | 0.693951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057817 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.030971 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.045238 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.045236 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.030969 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0875 %
Double Excitation Contribution (+/-): 0.2108 % / 2.7017 %
||T1||/||T2|| : 5.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691561 |
| 3 2 | 1 1 | 7 | | -0.691513 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.073668 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.053809 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053813 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2803 %
Double Excitation Contribution (+/-): 7.0463 % / 92.6733 %
||T1||/||T2|| : 0.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.037042 |
| 3 2 | 1 1 | 7 | | -0.037045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.251320 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.884546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.010589
Printed all double excitations greater than 0.199719
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.8890456006447494
Iter. 1: Coupled cluster CC3 energy : -112.9401294754309077
Iter. 2: Coupled cluster CC3 energy : -112.9318456228134409
Iter. 3: Coupled cluster CC3 energy : -112.9359982942480656
Iter. 4: Coupled cluster CC3 energy : -112.9375484059789869
Iter. 5: Coupled cluster CC3 energy : -112.9374750432117196
Iter. 6: Coupled cluster CC3 energy : -112.9375883278554511
Iter. 7: Coupled cluster CC3 energy : -112.9375902774204832
Iter. 8: Coupled cluster CC3 energy : -112.9375999322405875
Iter. 9: Coupled cluster CC3 energy : -112.9375984710898138
Iter. 10: Coupled cluster CC3 energy : -112.9375991233389698
Iter. 11: Coupled cluster CC3 energy : -112.9375989938024958
Iter. 12: Coupled cluster CC3 energy : -112.9375993107841794
Iter. 13: Coupled cluster CC3 energy : -112.9375993873814252
Iter. 14: Coupled cluster CC3 energy : -112.9375994146169404
Iter. 15: Coupled cluster CC3 energy : -112.9375994184583334
CC3 energy converged to within 0.10D-07 is -112.937599418458
Final 2-norm of the CC vector function: 3.71957092D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.8890456006
Total CC3 energy: -112.9375994185
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.530109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757296412 4.7818467834
2 0.2951381501 8.0311175963
3 0.3918978877 10.6640839927
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.761869777270476
@@ 1 2 -112.642461268399870
@@ 1 3 -112.545701530778416
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 : 86.0665 %
Double Excitation Contribution : 13.9335 %
||T1||/||T2|| : 2.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.650838 |
| 3 3 | 1 1 | 39 | | -0.650838 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.215403 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.215403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.185544
Printed all double excitations greater than 0.074655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2202 %
Double Excitation Contribution : 37.7798 %
||T1||/||T2|| : 1.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.460326 |
| 2 2 | 1 1 | 34 | | 0.426223 |
| 3 3 | 1 1 | 39 | | 0.426223 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.268764 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.398835 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.268764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.157760
Printed all double excitations greater than 0.122931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3038 %
Double Excitation Contribution : 76.6962 %
||T1||/||T2|| : 0.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.428227 |
| 2 2 | 2 1 | 35 | | 0.127614 |
| 3 3 | 2 1 | 40 | | 0.127614 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.648709 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.397746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8916
Printed all single excitations greater than 0.096548
Printed all double excitations greater than 0.175153
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= 0.391898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177449 4.828635
2 0.285649 7.772898
3 0.431770 11.749054
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= 0.431770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176990 4.816133
2 0.287091 7.812141
3 0.424590 11.553691
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= 0.424590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177080 4.818579
2 0.286788 7.803905
3 0.426032 11.592922
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= 0.426032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177061 4.818071
2 0.286847 7.805512
3 0.425746 11.585126
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= 0.425746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177062 4.818105
2 0.286836 7.805193
3 0.425807 11.586789
Converged root to diff. -0.000061 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.511792743819598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0327 %
Double Excitation Contribution : 12.9673 %
||T1||/||T2|| : 2.5907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.654601 |
| 3 3 | 1 1 | 39 | | -0.654601 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.205391 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.205391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.186583
Printed all double excitations greater than 0.072020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3698 %
Double Excitation Contribution : 26.6302 %
||T1||/||T2|| : 1.6599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.450458 |
| 2 2 | 1 1 | 34 | | 0.493364 |
| 3 3 | 1 1 | 39 | | 0.493364 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.233411 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.292813 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.233411 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.149573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.171312
Printed all double excitations greater than 0.103209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1808 %
Double Excitation Contribution : 77.8192 %
||T1||/||T2|| : 0.5339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.438411 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.318392 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.733266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.094193
Printed all double excitations greater than 0.176430
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= 0.286836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178525 4.857921
2 0.283654 7.718620
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= 0.283654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178559 4.858836
2 0.283621 7.717721
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 -112.653978371654674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9709 %
Double Excitation Contribution : 12.0291 %
||T1||/||T2|| : 2.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.658230 |
| 3 3 | 1 1 | 39 | | -0.658230 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.195347 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.195347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187586
Printed all double excitations greater than 0.069366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2898 %
Double Excitation Contribution : 20.7102 %
||T1||/||T2|| : 1.9567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.441603 |
| 2 2 | 1 1 | 34 | | 0.527162 |
| 3 3 | 1 1 | 39 | | 0.527162 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.207396 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.229185 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.207396 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.155918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.178090
Printed all double excitations greater than 0.091017
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179490 4.884178
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179488 4.884108
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 -112.758111730309452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4896 %
Double Excitation Contribution : 11.5104 %
||T1||/||T2|| : 2.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.660228 |
| 3 3 | 1 1 | 39 | | -0.660228 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.189630 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.189630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188138
Printed all double excitations greater than 0.067854
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.352774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1312762251 3.5722077979
2 0.1576306713 4.2893487604
3 0.3486944344 9.4884582253
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.806323193392913
@@ 1 2 -112.779968747146086
@@ 1 3 -112.588904984095166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3263 %
Double Excitation Contribution (+/-): 1.8892 % / 0.7845 %
||T1||/||T2|| : 6.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689039 |
| 3 3 | 1 1 | 39 | | 0.689039 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032703
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 : 96.3175 %
Double Excitation Contribution (+/-): 0.2264 % / 3.4562 %
||T1||/||T2|| : 5.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.688233 |
| 3 3 | 1 1 | 39 | | 0.688233 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.154993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0320 %
Double Excitation Contribution (+/-): 0.3172 % / 1.6508 %
||T1||/||T2|| : 7.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.955475 |
| 1 1 | 3 3 | 25 | | -0.211603 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.029073 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052498 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.029073 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052498 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.035447 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.035447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028057
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= 0.348694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131248 3.571453
2 0.157634 4.289451
3 0.348728 9.489376
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.588871245660144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3368 %
Double Excitation Contribution (+/-): 1.8789 % / 0.7843 %
||T1||/||T2|| : 6.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689077 |
| 3 3 | 1 1 | 39 | | 0.689077 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3302 %
Double Excitation Contribution (+/-): 0.2262 % / 3.4435 %
||T1||/||T2|| : 5.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.688281 |
| 3 3 | 1 1 | 39 | | 0.688281 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.154636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0320 %
Double Excitation Contribution (+/-): 0.3172 % / 1.6508 %
||T1||/||T2|| : 7.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.955474 |
| 1 1 | 3 3 | 25 | | -0.211603 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.029073 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052498 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.029073 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052498 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.035447 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.035447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028057
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= 0.157634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130197 3.542835
2 0.157775 4.293287
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 0.130198 3.542874
2 0.157777 4.293317
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 -112.779822915128335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7033 %
Double Excitation Contribution (+/-): 1.5123 % / 0.7844 %
||T1||/||T2|| : 6.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690440 |
| 3 3 | 1 1 | 39 | | 0.690440 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031627 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031627 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.101767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.030310
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 : 96.8002 %
Double Excitation Contribution (+/-): 0.2260 % / 2.9738 %
||T1||/||T2|| : 5.5002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.690050 |
| 3 3 | 1 1 | 39 | | 0.690050 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.140104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035776
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130101 3.540226
Converged root to diff. 0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.807498511161072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7407 %
Double Excitation Contribution (+/-): 1.4752 % / 0.7841 %
||T1||/||T2|| : 6.5774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690582 |
| 3 3 | 1 1 | 39 | | 0.690582 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.031612 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.031612 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.100121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030062
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.411204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016948328 5.4883955876
2 0.3490865261 9.4991275843
3 0.4016822183 10.9303291720
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.735904585689738
@@ 2 2 -112.588512892354430
@@ 2 3 -112.535917200176570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3194 %
Double Excitation Contribution : 9.6806 %
||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 3 | 11 | | 0.941599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099825 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103268 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.136236 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.132144 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.072266 |
+=============================================================================+
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 : 9.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6071 %
Double Excitation Contribution : 68.3929 %
||T1||/||T2|| : 0.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.181616 |
| 2 1 | 1 2 | 6 | | 0.522143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.180478 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.583280 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.283520 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.383881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.112440
Printed all double excitations greater than 0.165400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0803 %
Double Excitation Contribution : 20.9197 %
||T1||/||T2|| : 1.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.867949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.192690 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097480 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.209684 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.134701 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.203246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.177854
Printed all double excitations greater than 0.091476
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= 0.401682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201765 5.490310
2 0.349552 9.511782
3 0.401761 10.932474
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.535838388198783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3709 %
Double Excitation Contribution : 9.6291 %
||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 3 | 11 | | 0.941868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099779 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102846 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.135832 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.131531 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.071611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7717 %
Double Excitation Contribution : 68.2283 %
||T1||/||T2|| : 0.6824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.184002 |
| 2 1 | 1 2 | 6 | | 0.522854 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.181788 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.582011 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.281835 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.383994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.112733
Printed all double excitations greater than 0.165201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1761 %
Double Excitation Contribution : 20.8239 %
||T1||/||T2|| : 1.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.868411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.192335 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097191 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.207955 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.134278 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.202529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.177962
Printed all double excitations greater than 0.091266
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= 0.349552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202160 5.501041
2 0.351959 9.577288
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= 0.351959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202141 5.500535
2 0.351852 9.574367
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= 0.351852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202142 5.500563
2 0.351857 9.574520
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 -112.585742273879248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6180 %
Double Excitation Contribution : 9.3820 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.943156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099556 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.100781 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.133777 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.128629 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5780 %
Double Excitation Contribution : 67.4220 %
||T1||/||T2|| : 0.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.196548 |
| 2 1 | 1 2 | 6 | | 0.525828 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.188213 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.575932 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.273363 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.384383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.114154
Printed all double excitations greater than 0.164222
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203295 5.531951
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203286 5.531683
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 -112.734313818038700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1875 %
Double Excitation Contribution : 8.8125 %
||T1||/||T2|| : 3.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.098917 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095801 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.128671 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121917 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.061467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059372
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.347618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1484519625 4.0395833883
2 0.3028379070 8.2406386412
3 0.3506951565 9.5429006438
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.789147455958670
@@ 2 2 -112.634761511440360
@@ 2 3 -112.586904261969181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6311 %
Double Excitation Contribution (+/-): 0.3962 % / 1.9727 %
||T1||/||T2|| : 6.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.201423 |
| 2 1 | 1 3 | 11 | | 0.957185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.044867 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.065757 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.058297 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.044478 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9432 %
Double Excitation Contribution (+/-): 3.5795 % / 19.4773 %
||T1||/||T2|| : 1.8268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.804425 |
| 2 1 | 1 3 | 11 | | -0.285924 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.097705 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.174551 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.237577 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.152561 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.287514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.175435
Printed all double excitations greater than 0.096035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8699 %
Double Excitation Contribution (+/-): 4.8976 % / 30.2325 %
||T1||/||T2|| : 1.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.669504 |
| 2 1 | 1 2 | 6 | | 0.408502 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.357909 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.191833 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.126369 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.328444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.161084
Printed all double excitations greater than 0.118541
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= 0.350695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148422 4.038767
2 0.302736 8.237854
3 0.350591 9.540078
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= 0.350591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148423 4.038789
2 0.302737 8.237888
3 0.350593 9.540133
Converged root to diff. -0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.587005981509350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6289 %
Double Excitation Contribution (+/-): 0.3965 % / 1.9745 %
||T1||/||T2|| : 6.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.201532 |
| 2 1 | 1 3 | 11 | | 0.957150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.044902 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.065789 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.058357 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.044507 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8961 %
Double Excitation Contribution (+/-): 3.5947 % / 19.5091 %
||T1||/||T2|| : 1.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.804017 |
| 2 1 | 1 3 | 11 | | -0.286482 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.097820 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.174977 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.237991 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.152523 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.287718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.175381
Printed all double excitations greater than 0.096133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5981 %
Double Excitation Contribution (+/-): 4.9292 % / 30.4727 %
||T1||/||T2|| : 1.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.666087 |
| 2 1 | 1 2 | 6 | | 0.410958 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.359753 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.192465 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.126557 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.329527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.160746
Printed all double excitations greater than 0.118999
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= 0.302737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148949 4.053114
2 0.304293 8.280247
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= 0.304293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148936 4.052764
2 0.304248 8.279002
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.633351667982055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6676 %
Double Excitation Contribution (+/-): 0.3902 % / 1.9422 %
||T1||/||T2|| : 6.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.199644 |
| 2 1 | 1 3 | 11 | | 0.957709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.044241 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.065017 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.057590 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.044165 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6046 %
Double Excitation Contribution (+/-): 3.3482 % / 19.0472 %
||T1||/||T2|| : 1.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.810208 |
| 2 1 | 1 3 | 11 | | -0.277647 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.096255 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.168055 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.231959 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.152642 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.284725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.176187
Printed all double excitations greater than 0.094648
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150515 4.095723
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150506 4.095485
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 -112.787093126954005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7828 %
Double Excitation Contribution (+/-): 0.3721 % / 1.8450 %
||T1||/||T2|| : 6.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.959286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042349 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.062825 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.055194 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.042981 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197770
Printed all double excitations greater than 0.029780
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.411204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016948328 5.4883955876
2 0.3490865261 9.4991275843
3 0.4016822183 10.9303291720
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.735904585689738
@@ 3 2 -112.588512892354430
@@ 3 3 -112.535917200176570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3194 %
Double Excitation Contribution : 9.6806 %
||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 3 | 11 | | 0.941599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099825 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.136236 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.072266 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103268 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.132144 |
+=============================================================================+
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 : 9.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6071 %
Double Excitation Contribution : 68.3929 %
||T1||/||T2|| : 0.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.181616 |
| 3 1 | 1 2 | 6 | | 0.522143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.180478 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.283520 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.583280 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.383881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.112440
Printed all double excitations greater than 0.165400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0803 %
Double Excitation Contribution : 20.9197 %
||T1||/||T2|| : 1.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.867949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097480 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.192690 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.203246 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.134701 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.209684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.177854
Printed all double excitations greater than 0.091476
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= 0.401682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201765 5.490310
2 0.349552 9.511782
3 0.401761 10.932474
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.535838388198783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3709 %
Double Excitation Contribution : 9.6291 %
||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 3 | 11 | | 0.941868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099779 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.135832 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.071611 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102846 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.131531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7717 %
Double Excitation Contribution : 68.2283 %
||T1||/||T2|| : 0.6824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.184002 |
| 3 1 | 1 2 | 6 | | 0.522854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.181788 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.281835 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.582011 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.383994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.112733
Printed all double excitations greater than 0.165201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1761 %
Double Excitation Contribution : 20.8239 %
||T1||/||T2|| : 1.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.868411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097191 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.192335 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.202529 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.134278 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.207955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.177962
Printed all double excitations greater than 0.091266
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= 0.349552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202160 5.501041
2 0.351959 9.577288
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= 0.351959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202141 5.500535
2 0.351852 9.574367
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= 0.351852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202142 5.500563
2 0.351857 9.574520
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 -112.585742273879248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6180 %
Double Excitation Contribution : 9.3820 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.943156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099556 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.133777 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068491 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.100781 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.128629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5780 %
Double Excitation Contribution : 67.4220 %
||T1||/||T2|| : 0.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.196548 |
| 3 1 | 1 2 | 6 | | 0.525828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.188213 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.273363 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.575932 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.384383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.114154
Printed all double excitations greater than 0.164222
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203295 5.531951
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203286 5.531683
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 -112.734313818038700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1875 %
Double Excitation Contribution : 8.8125 %
||T1||/||T2|| : 3.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.098917 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.128671 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061467 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.095801 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059372
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.347618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1484519625 4.0395833883
2 0.3028379070 8.2406386412
3 0.3506951565 9.5429006438
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.789147455958684
@@ 3 2 -112.634761511440360
@@ 3 3 -112.586904261969181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6311 %
Double Excitation Contribution (+/-): 0.3962 % / 1.9727 %
||T1||/||T2|| : 6.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.201423 |
| 3 1 | 1 3 | 11 | | 0.957185 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.065757 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.058297 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046242 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.044867 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.044478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9432 %
Double Excitation Contribution (+/-): 3.5795 % / 19.4773 %
||T1||/||T2|| : 1.8268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.804425 |
| 3 1 | 1 3 | 11 | | -0.285924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.097705 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.237577 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.174551 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.287514 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.152561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.175435
Printed all double excitations greater than 0.096035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.8699 %
Double Excitation Contribution (+/-): 4.8976 % / 30.2325 %
||T1||/||T2|| : 1.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.669504 |
| 3 1 | 1 2 | 6 | | 0.408502 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.357909 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.191833 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.328444 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.126369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.161084
Printed all double excitations greater than 0.118541
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= 0.350695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148422 4.038767
2 0.302736 8.237854
3 0.350591 9.540078
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= 0.350591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148423 4.038789
2 0.302737 8.237888
3 0.350593 9.540133
Converged root to diff. -0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.587005981509350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6289 %
Double Excitation Contribution (+/-): 0.3965 % / 1.9745 %
||T1||/||T2|| : 6.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.201532 |
| 3 1 | 1 3 | 11 | | 0.957150 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.065789 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.058357 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046274 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.044902 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8961 %
Double Excitation Contribution (+/-): 3.5947 % / 19.5091 %
||T1||/||T2|| : 1.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.804017 |
| 3 1 | 1 3 | 11 | | -0.286482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.097820 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.237991 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.174977 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.287718 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.152523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.175381
Printed all double excitations greater than 0.096133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5981 %
Double Excitation Contribution (+/-): 4.9292 % / 30.4727 %
||T1||/||T2|| : 1.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.666087 |
| 3 1 | 1 2 | 6 | | 0.410958 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.359753 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.192465 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.329527 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.126557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.160746
Printed all double excitations greater than 0.118999
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= 0.302737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148949 4.053114
2 0.304293 8.280247
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= 0.304293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148936 4.052764
2 0.304248 8.279002
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.633351667982055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6676 %
Double Excitation Contribution (+/-): 0.3902 % / 1.9422 %
||T1||/||T2|| : 6.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.199644 |
| 3 1 | 1 3 | 11 | | 0.957709 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.065017 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.057590 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045714 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.044241 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.044165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6046 %
Double Excitation Contribution (+/-): 3.3482 % / 19.0472 %
||T1||/||T2|| : 1.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.810208 |
| 3 1 | 1 3 | 11 | | -0.277647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.096255 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.231959 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.168055 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.284725 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.152642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.176187
Printed all double excitations greater than 0.094648
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150515 4.095723
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150506 4.095485
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 -112.787093126954019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7828 %
Double Excitation Contribution (+/-): 0.3721 % / 1.8450 %
||T1||/||T2|| : 6.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.959286 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.062825 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.055194 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.043785 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042349 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.042981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197770
Printed all double excitations greater than 0.029780
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.512613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745771326 4.7504854283
2 0.1759700314 4.7883881341
3 0.4358739306 11.8607329930
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.763022285902323
@@ 4 2 -112.761629387048686
@@ 4 3 -112.501725487845235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8538 %
Double Excitation Contribution : 18.1462 %
||T1||/||T2|| : 2.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.634687 |
| 3 2 | 1 1 | 7 | | -0.634687 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.190190 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.190190 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.190190 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.190190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.180946
Printed all double excitations greater than 0.085197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8473 %
Double Excitation Contribution : 21.1527 %
||T1||/||T2|| : 1.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.622966 |
| 3 2 | 1 1 | 7 | | 0.622966 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.210492 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.197809 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.197809 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.210492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.177592
Printed all double excitations greater than 0.091984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6844 %
Double Excitation Contribution : 99.3156 %
||T1||/||T2|| : 0.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.042580 |
| 3 2 | 1 1 | 7 | | 0.042580 |
| 4 1 | 1 3 | 5 | | -0.054590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.940415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.016546
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= 0.435874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175163 4.766432
2 0.176946 4.814934
3 0.440259 11.980051
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= 0.440259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175128 4.765485
2 0.176892 4.813483
3 0.440023 11.973626
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= 0.440023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175132 4.765588
2 0.176897 4.813601
3 0.440035 11.973974
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 -112.497563961654407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9756 %
Double Excitation Contribution : 17.0244 %
||T1||/||T2|| : 2.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.639096 |
| 3 2 | 1 1 | 7 | | -0.639096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.183049 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.183049 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.183049 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.183049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182182
Printed all double excitations greater than 0.082521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8807 %
Double Excitation Contribution : 20.1193 %
||T1||/||T2|| : 1.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.627112 |
| 3 2 | 1 1 | 7 | | 0.627112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.204525 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.191646 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.191646 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.204525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.178752
Printed all double excitations greater than 0.089709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6308 %
Double Excitation Contribution : 99.3692 %
||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 | 12 | | 0.038755 |
| 3 2 | 1 1 | 7 | | 0.038755 |
| 4 1 | 1 3 | 5 | | -0.055580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.942095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.015884
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= 0.176897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176837 4.811968
2 0.179503 4.884522
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= 0.179503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176815 4.811388
2 0.179477 4.883812
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.758122621064402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5440 %
Double Excitation Contribution : 14.4560 %
||T1||/||T2|| : 2.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.649085 |
| 3 2 | 1 1 | 7 | | -0.649085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.165736 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.165736 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.165736 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.184980
Printed all double excitations greater than 0.076042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3497 %
Double Excitation Contribution : 17.6503 %
||T1||/||T2|| : 2.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.636912 |
| 3 2 | 1 1 | 7 | | 0.636912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.189517 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.176361 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.176361 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.189517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.181493
Printed all double excitations greater than 0.084025
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176843 4.812147
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.760756246970203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5549 %
Double Excitation Contribution : 14.4451 %
||T1||/||T2|| : 2.4337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.649125 |
| 3 2 | 1 1 | 7 | | -0.649125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.165674 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.165674 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.165674 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.184992
Printed all double excitations greater than 0.076013
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.465676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1577065424 4.2914133181
2 0.1682093292 4.5772086845
3 0.3880989964 10.5607109035
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.779892876042965
@@ 4 2 -112.769390089262046
@@ 4 3 -112.549500422024309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8670 %
Double Excitation Contribution (+/-): 0.2257 % / 3.9073 %
||T1||/||T2|| : 4.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.686532 |
| 3 2 | 1 1 | 7 | | 0.686533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.093160 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.074746 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.074746 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.093160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7566 %
Double Excitation Contribution (+/-): 0.2252 % / 5.0182 %
||T1||/||T2|| : 4.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683027 |
| 3 2 | 1 1 | 7 | | -0.683027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.106889 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.082335 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.082335 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.106889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194686
Printed all double excitations greater than 0.045797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7979 %
Double Excitation Contribution (+/-): 6.2441 % / 92.9581 %
||T1||/||T2|| : 0.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.062850 |
| 3 2 | 1 1 | 7 | | -0.062850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.237706 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.017865
Printed all double excitations greater than 0.199201
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= 0.388099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157638 4.289542
2 0.168718 4.591048
3 0.392408 10.677960
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= 0.392408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157637 4.289516
2 0.168688 4.590231
3 0.392180 10.671761
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= 0.392180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157634 4.289440
2 0.168686 4.590169
3 0.392192 10.672091
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 -112.545407274705553
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 : 96.1800 %
Double Excitation Contribution (+/-): 0.2265 % / 3.5935 %
||T1||/||T2|| : 5.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.687714 |
| 3 2 | 1 1 | 7 | | 0.687714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.088619 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.070407 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.070407 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.088619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0904 %
Double Excitation Contribution (+/-): 0.2241 % / 4.6855 %
||T1||/||T2|| : 4.4010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.684298 |
| 3 2 | 1 1 | 7 | | -0.684298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.102810 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.078157 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.078157 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.102810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7348 %
Double Excitation Contribution (+/-): 6.3374 % / 92.9278 %
||T1||/||T2|| : 0.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.060309 |
| 3 2 | 1 1 | 7 | | -0.060309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.239578 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.017144
Printed all double excitations greater than 0.199264
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= 0.168686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157762 4.292917
2 0.169996 4.625815
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= 0.169996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157772 4.293206
2 0.170005 4.626064
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 -112.767594700389694
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 : 96.7793 %
Double Excitation Contribution (+/-): 0.2260 % / 2.9947 %
||T1||/||T2|| : 5.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689971 |
| 3 2 | 1 1 | 7 | | 0.689971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.079281 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061499 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061499 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.079281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7562 %
Double Excitation Contribution (+/-): 0.2204 % / 4.0234 %
||T1||/||T2|| : 4.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.686830 |
| 3 2 | 1 1 | 7 | | -0.686830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.094069 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.069484 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069484 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.094069 |
+=============================================================================+
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 0.157779 4.293381
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 -112.779820570587177
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 : 96.7993 %
Double Excitation Contribution (+/-): 0.2257 % / 2.9750 %
||T1||/||T2|| : 5.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690047 |
| 3 2 | 1 1 | 7 | | 0.690047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.078973 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061179 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061179 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.078973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035781
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5372228455
Total MP2 energy: -112.9012416612
Total CC2 energy: -112.9597185662
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2183122 | 5.94058 | 47913.981 | 92.84 |
| ^1A1 | 2 | 0.2600478 | 7.07626 | 57073.886 | 87.36 |
| ^1A1 | 3 | 0.5079567 | 13.82221 | 111483.609 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1513549 | 4.11858 | 33218.563 | 98.08 |
| ^3A1 | 2 | 0.1811130 | 4.92834 | 39749.717 | 97.69 |
| ^3A1 | 3 | 0.3775452 | 10.27353 | 82861.593 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2223595 | 6.05071 | 48802.265 | 92.97 |
| ^1B1 | 2 | 0.4318979 | 11.75254 | 94790.631 | 91.58 |
| ^1B1 | 3 | 0.4575597 | 12.45083 | 100422.741 | 90.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1735378 | 4.72220 | 38087.146 | 98.40 |
| ^3B1 | 2 | 0.3476857 | 9.46101 | 76308.194 | 96.76 |
| ^3B1 | 3 | 0.4038135 | 10.98832 | 88626.812 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2223595 | 6.05071 | 48802.265 | 92.97 |
| ^1B2 | 2 | 0.4318979 | 11.75254 | 94790.631 | 91.58 |
| ^1B2 | 3 | 0.4575597 | 12.45083 | 100422.741 | 90.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1735378 | 4.72220 | 38087.146 | 98.40 |
| ^3B2 | 2 | 0.3476857 | 9.46101 | 76308.194 | 96.76 |
| ^3B2 | 3 | 0.4038135 | 10.98832 | 88626.812 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2059894 | 5.60526 | 45209.456 | 91.12 |
| ^1A2 | 2 | 0.2183154 | 5.94066 | 47914.688 | 89.34 |
| ^1A2 | 3 | 0.7657623 | 20.83745 | 168065.392 | 84.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1811138 | 4.92836 | 39749.883 | 97.69 |
| ^3A2 | 2 | 0.2022978 | 5.50480 | 44399.238 | 97.12 |
| ^3A2 | 3 | 0.7676069 | 20.88765 | 168470.239 | 94.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7414064044
2 ^1A1 -112.6996708068
3 ^1A1 -112.4517618628
1 ^3A1 -112.8083636541
2 ^3A1 -112.7786055261
3 ^3A1 -112.5821733671
1 ^1B1 -112.7373590822
2 ^1B1 -112.5278206668
3 ^1B1 -112.5021588877
1 ^3B1 -112.7861807580
2 ^3B1 -112.6120328488
3 ^3B1 -112.5559050936
1 ^1B2 -112.7373590822
2 ^1B2 -112.5278206668
3 ^1B2 -112.5021588877
1 ^3B2 -112.7861807580
2 ^3B2 -112.6120328488
3 ^3B2 -112.5559050936
1 ^1A2 -112.7537291266
2 ^1A2 -112.7414031818
3 ^1A2 -112.1939562874
1 ^3A2 -112.7786047724
2 ^3A2 -112.7574207520
3 ^3A2 -112.1921116689
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.9597185662
Total CCSD energy: -112.8890456006
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1575229 | 4.28642 | 34572.290 | 91.54 |
| ^1A1 | 2 | 0.2788278 | 7.58729 | 61195.625 | 90.77 |
| ^1A1 | 3 | 0.5301089 | 14.42500 | 116345.451 | 53.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1023620 | 2.78541 | 22465.868 | 98.45 |
| ^3A1 | 2 | 0.1321093 | 3.59488 | 28994.645 | 97.91 |
| ^3A1 | 3 | 0.3527739 | 9.59947 | 77424.931 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1943715 | 5.28912 | 42659.620 | 93.34 |
| ^1B1 | 2 | 0.3780196 | 10.28644 | 82965.706 | 83.52 |
| ^1B1 | 3 | 0.4112042 | 11.18944 | 90248.899 | 60.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1430560 | 3.89275 | 31397.170 | 98.50 |
| ^3B1 | 2 | 0.3210330 | 8.73575 | 70458.588 | 94.98 |
| ^3B1 | 3 | 0.3476185 | 9.45918 | 76293.441 | 95.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1943715 | 5.28912 | 42659.620 | 93.34 |
| ^1B2 | 2 | 0.3780196 | 10.28644 | 82965.706 | 83.52 |
| ^1B2 | 3 | 0.4112042 | 11.18944 | 90248.899 | 60.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1430560 | 3.89275 | 31397.170 | 98.50 |
| ^3B2 | 2 | 0.3210330 | 8.73575 | 70458.588 | 94.98 |
| ^3B2 | 3 | 0.3476185 | 9.45918 | 76293.441 | 95.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1546703 | 4.20879 | 33946.197 | 90.37 |
| ^1A2 | 2 | 0.1575224 | 4.28640 | 34572.167 | 87.10 |
| ^1A2 | 3 | 0.5126133 | 13.94892 | 112505.609 | 0.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1321163 | 3.59507 | 28996.167 | 97.91 |
| ^3A2 | 2 | 0.1470665 | 4.00188 | 32277.365 | 97.09 |
| ^3A2 | 3 | 0.4656762 | 12.67169 | 102204.107 | 0.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7315226542
2 ^1A1 -112.6102178127
3 ^1A1 -112.3589367166
1 ^3A1 -112.7866835754
2 ^3A1 -112.7569362765
3 ^3A1 -112.5362716537
1 ^1B1 -112.6946740675
2 ^1B1 -112.5110260246
3 ^1B1 -112.4778413572
1 ^3B1 -112.7459895650
2 ^3B1 -112.5680126497
3 ^3B1 -112.5414271039
1 ^1B2 -112.6946740675
2 ^1B2 -112.5110260246
3 ^1B2 -112.4778413572
1 ^3B2 -112.7459895650
2 ^3B2 -112.5680126497
3 ^3B2 -112.5414271039
1 ^1A2 -112.7343753446
2 ^1A2 -112.7315232172
3 ^1A2 -112.3764323224
1 ^3A2 -112.7569293397
2 ^3A2 -112.7419791024
3 ^3A2 -112.4233694198
Total SCF energy: -112.5372228455
Total RSTAR energy: -112.8890456006
Total CC3 energy: -112.9375994185
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1794877 | 4.88411 | 39392.994 | 88.49 |
| ^1A1 | 2 | 0.2836210 | 7.71772 | 62247.624 | 79.29 |
| ^1A1 | 3 | 0.4258067 | 11.58679 | 93453.762 | 22.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1301009 | 3.54023 | 28553.848 | 97.74 |
| ^3A1 | 2 | 0.1577765 | 4.29332 | 34627.940 | 96.80 |
| ^3A1 | 3 | 0.3487282 | 9.48938 | 76536.986 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2032856 | 5.53168 | 44616.032 | 91.19 |
| ^1B1 | 2 | 0.3518571 | 9.57452 | 77223.716 | 32.58 |
| ^1B1 | 3 | 0.4017610 | 10.93247 | 88176.353 | 79.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1505063 | 4.09548 | 33032.313 | 97.78 |
| ^3B1 | 2 | 0.3042478 | 8.27900 | 66774.662 | 77.60 |
| ^3B1 | 3 | 0.3505934 | 9.54013 | 76946.365 | 64.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2032856 | 5.53168 | 44616.032 | 91.19 |
| ^1B2 | 2 | 0.3518571 | 9.57452 | 77223.716 | 32.58 |
| ^1B2 | 3 | 0.4017610 | 10.93247 | 88176.353 | 79.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1505063 | 4.09548 | 33032.313 | 97.78 |
| ^3B2 | 2 | 0.3042478 | 8.27900 | 66774.662 | 77.60 |
| ^3B2 | 3 | 0.3505934 | 9.54013 | 76946.365 | 64.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1768432 | 4.81215 | 38812.590 | 85.55 |
| ^1A2 | 2 | 0.1794768 | 4.88381 | 39390.604 | 82.35 |
| ^1A2 | 3 | 0.4400355 | 11.97397 | 96576.619 | 0.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1577788 | 4.29338 | 34628.454 | 96.80 |
| ^3A2 | 2 | 0.1700047 | 4.62606 | 37311.722 | 95.76 |
| ^3A2 | 3 | 0.3921921 | 10.67209 | 86076.225 | 0.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7581117303
2 ^1A1 -112.6539783717
3 ^1A1 -112.5117927438
1 ^3A1 -112.8074985112
2 ^3A1 -112.7798229151
3 ^3A1 -112.5888712457
1 ^1B1 -112.7343138180
2 ^1B1 -112.5857422739
3 ^1B1 -112.5358383882
1 ^3B1 -112.7870931270
2 ^3B1 -112.6333516680
3 ^3B1 -112.5870059815
1 ^1B2 -112.7343138180
2 ^1B2 -112.5857422739
3 ^1B2 -112.5358383882
1 ^3B2 -112.7870931270
2 ^3B2 -112.6333516680
3 ^3B2 -112.5870059815
1 ^1A2 -112.7607562470
2 ^1A2 -112.7581226211
3 ^1A2 -112.4975639617
1 ^3A2 -112.7798205706
2 ^3A2 -112.7675947004
3 ^3A2 -112.5454072747
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1325.512 197.241
Date and time (Linux) : Wed Oct 9 14:44:04 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 6 seconds
Total wall time used in DALTON: 3 minutes 17 seconds
Date and time (Linux) : Wed Oct 9 14:44:04 2019
Host name : nazare072.cluster
Reference in New Issue View Git Blame Copy Permalink