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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.20021797 Isotope 1
6 : 0.00000000 0.00000000 -1.59978203 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 -1.5997820318
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.052282 0.000000 1.000000 0.000000
IC 15.052282 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33574.91 MHz ( 1.119938 cm-1)
@ Nuclear repulsion energy : 17.142857142857 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 0.00305155 0.00775628 0.02587215
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
-0.235305
Huckel EWMO eigenvalues for symmetry : 2
-0.663801 -0.359299
Huckel EWMO eigenvalues for symmetry : 3
-0.663801 -0.359299
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.379031291 1.75D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.001669
@ MULPOP C 0.70; O -0.70;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.479511105 1.33D+00 -1.00D-01 5 1 1 0
Virial theorem: -V/T = 2.018862
@ MULPOP C -0.10; O 0.10;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.567194579 1.58D-01 -8.77D-02 5 1 1 0
Virial theorem: -V/T = 2.008322
@ MULPOP C 0.33; O -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.569692042 7.67D-02 -2.50D-03 5 1 1 0
Virial theorem: -V/T = 2.009242
@ MULPOP C 0.38; O -0.38;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.570603064 3.31D-02 -9.11D-04 5 1 1 0
Virial theorem: -V/T = 2.009270
@ MULPOP C 0.37; O -0.37;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.570952346 1.57D-02 -3.49D-04 5 1 1 0
Virial theorem: -V/T = 2.009201
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 7 -112.571014554 1.12D-03 -6.22D-05 5 1 1 0
Virial theorem: -V/T = 2.009199
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 8 -112.571014779 1.63D-04 -2.26D-07 5 1 1 0
Virial theorem: -V/T = 2.009199
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 9 -112.571014783 2.12D-05 -4.02D-09 5 1 1 0
Virial theorem: -V/T = 2.009198
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 10 -112.571014783 2.74D-06 -4.40D-11 5 1 1 0
Virial theorem: -V/T = 2.009198
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 11 -112.571014783 3.82D-07 -8.81D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.571014783387 3.82D-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 -20.65665292 -11.49017615 -1.32063797 -0.79112215 -0.54428604
0.29305469 0.60590017 0.63846059 1.15846546 1.32399096
1.76666941 1.85899755 2.54895481 2.94352276 3.52664548
5.85792276
2 B1 -0.51502156 0.03594030 0.65556780 1.22359323 1.42075030
3.14370792
3 B2 -0.51502156 0.03594030 0.65556780 1.22359323 1.42075030
3.14370792
4 A2 1.32399096 2.94352276
E(LUMO) : 0.03594030 au (symmetry 3)
- E(HOMO) : -0.51502156 au (symmetry 3)
------------------------------------------
gap : 0.55096185 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.571014783387
@ Nuclear repulsion: 17.142857142857
@ Electronic energy: -129.713871926245
@ Final gradient norm: 0.000000382106
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 0.9998 -0.0028 0.0212 -0.0010 -0.0236 -0.5944
2 C :s 0.0003 0.0001 0.3129 0.9310 0.3685 0.2550 -2.5176
3 C :s 0.0010 0.0027 -0.0961 -0.1563 0.1591 0.6855 3.5219
4 C :pz 0.0004 0.0026 0.1849 0.0051 -0.6974 0.4960 0.5066
5 C :pz 0.0005 -0.0014 -0.0636 -0.0433 0.1331 0.9473 -0.3857
6 C :dxx -0.0001 -0.0010 -0.0059 -0.0006 0.0040 0.0061 -0.1619
7 C :dyy -0.0001 -0.0010 -0.0059 -0.0006 0.0040 0.0061 -0.1619
8 C :dzz -0.0001 -0.0002 0.0200 0.0109 -0.0311 -0.0127 -0.1901
9 O :s 1.0003 0.0001 -0.0040 -0.0026 -0.0013 0.0392 -0.0233
10 O :s 0.0024 0.0008 0.8794 -0.4030 0.1070 -0.2456 -0.1745
11 O :s -0.0013 -0.0012 -0.0304 -0.0714 0.0685 -0.8965 -0.1003
12 O :pz -0.0017 -0.0004 -0.1050 -0.4124 0.6011 0.4990 -0.0364
13 O :pz 0.0018 0.0009 0.0142 0.0242 0.0081 0.4810 0.1113
14 O :dxx -0.0005 0.0001 -0.0024 -0.0014 0.0015 0.0142 -0.0031
15 O :dyy -0.0005 0.0001 -0.0024 -0.0014 0.0015 0.0142 -0.0031
16 O :dzz -0.0006 -0.0002 0.0059 0.0120 -0.0115 0.0104 -0.0095
Orbital 8 9 10 11 12 13 14
1 C :s 0.2325 -0.0859 -0.0000 0.0098 0.1920 -0.2094 -0.0000
2 C :s 1.0589 -0.2907 -0.0000 0.3178 0.5875 -2.7064 -0.0000
3 C :s -1.5205 -0.1331 0.0000 -0.7416 -1.9915 -0.1376 0.0000
4 C :pz 1.4051 -0.4062 -0.0000 -0.3862 -0.2862 0.0045 -0.0000
5 C :pz -1.9249 0.0032 0.0000 -0.2989 -1.0905 -0.0885 0.0000
6 C :dxx 0.0651 0.0870 -0.4985 -0.2354 0.3525 0.7398 -0.0438
7 C :dyy 0.0651 0.0870 0.4985 -0.2354 0.3525 0.7398 0.0438
8 C :dzz -0.0278 -0.3000 -0.0000 0.1093 -0.6032 0.7992 0.0000
9 O :s -0.0562 0.1392 0.0000 -0.5594 -0.5180 -0.1176 -0.0000
10 O :s -0.1976 0.7644 0.0000 -2.2819 -1.8643 -0.5426 -0.0000
11 O :s 0.9193 -0.5256 -0.0000 3.4237 3.9571 0.7169 0.0000
12 O :pz 0.4832 1.0211 -0.0000 0.8472 -0.4509 0.3048 0.0000
13 O :pz -0.3913 -1.7625 0.0000 -1.4217 -0.6156 -0.1893 -0.0000
14 O :dxx -0.0305 0.0532 -0.0234 -0.0983 -0.0710 -0.0332 0.4999
15 O :dyy -0.0305 0.0532 0.0234 -0.0983 -0.0710 -0.0332 -0.4999
16 O :dzz 0.0285 0.0336 0.0000 -0.1776 -0.1720 0.0130 0.0000
Orbital 15
2 C :s 0.2169
3 C :s -0.4006
4 C :pz -0.7715
5 C :pz -0.1583
6 C :dxx -0.0348
7 C :dyy -0.0348
8 C :dzz -0.5429
9 O :s -0.2885
10 O :s -1.0733
11 O :s 2.0474
13 O :pz -0.8492
14 O :dxx -0.3293
15 O :dyy -0.3293
16 O :dzz 0.6324
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3507 -0.7681 1.5467 -0.0194 0.1304 0.0712
2 C :px -0.0107 -0.2423 -1.7995 -0.2180 -0.3538 0.1092
3 C :dxz -0.0451 0.0115 0.0448 0.3371 -0.9516 0.3825
4 O :px -0.8158 0.4546 0.0503 -1.3301 -0.4914 0.0998
5 O :px -0.0442 0.1360 0.0983 1.5545 0.9767 -0.2627
6 O :dxz 0.0213 0.0078 -0.0195 -0.0172 0.1405 1.0200
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3507 -0.7681 1.5467 -0.0194 0.1304 0.0712
2 C :py -0.0107 -0.2423 -1.7995 -0.2180 -0.3538 0.1092
3 C :dyz -0.0451 0.0115 0.0448 0.3371 -0.9516 0.3825
4 O :py -0.8158 0.4546 0.0503 -1.3301 -0.4914 0.0998
5 O :py -0.0442 0.1360 0.0983 1.5545 0.9767 -0.2627
6 O :dyz 0.0213 0.0078 -0.0195 -0.0172 0.1405 1.0200
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9970 -0.0876
2 O :dxy -0.0468 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 14:37:02 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.9327956175679475
Iter. 1: Coupled cluster CC2 energy : -112.9265096793696017
Iter. 2: Coupled cluster CC2 energy : -112.9549557074431476
Iter. 3: Coupled cluster CC2 energy : -112.9794586380657933
Iter. 4: Coupled cluster CC2 energy : -112.9776866310928796
Iter. 5: Coupled cluster CC2 energy : -112.9773464807742869
Iter. 6: Coupled cluster CC2 energy : -112.9777070134744150
Iter. 7: Coupled cluster CC2 energy : -112.9776889943297533
Iter. 8: Coupled cluster CC2 energy : -112.9776658563159373
Iter. 9: Coupled cluster CC2 energy : -112.9776678947924040
Iter. 10: Coupled cluster CC2 energy : -112.9776702585690344
Iter. 11: Coupled cluster CC2 energy : -112.9776708820993463
Iter. 12: Coupled cluster CC2 energy : -112.9776717290512380
Iter. 13: Coupled cluster CC2 energy : -112.9776718331380891
Iter. 14: Coupled cluster CC2 energy : -112.9776719271220173
Iter. 15: Coupled cluster CC2 energy : -112.9776719395649707
Iter. 16: Coupled cluster CC2 energy : -112.9776719426708667
CC2 energy converged to within 0.10D-07 is -112.977671942671
Final 2-norm of the CC vector function: 2.97808195D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5710147834
Total MP2 energy: -112.9327956176
Total CC2 energy: -112.9776719427
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294094013 6.2425473608
2 0.2855416835 7.7699844578
3 0.5303863209 14.4325459571
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.748262541347373
@@ 1 2 -112.692130259164657
@@ 1 3 -112.447285621794180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6598 %
Double Excitation Contribution : 6.3402 %
||T1||/||T2|| : 3.8435
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 | 56 | | 0.678630 |
| 3 3 | 1 1 | 61 | | -0.678630 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.124839 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.050473 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.124839 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.050473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193556
Printed all double excitations greater than 0.050360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7589 %
Double Excitation Contribution : 11.2411 %
||T1||/||T2|| : 2.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.291256 |
| 2 2 | 1 1 | 56 | | 0.616699 |
| 3 3 | 1 1 | 61 | | 0.616699 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.127534 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.212076 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.188424
Printed all double excitations greater than 0.067056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2900 %
Double Excitation Contribution : 7.7100 %
||T1||/||T2|| : 3.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.898303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.078613 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.116237 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.116237 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.056775 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.094670 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.056775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.192135
Printed all double excitations greater than 0.055534
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621506659 4.4123440687
2 0.1920854180 5.2269101090
3 0.4067621877 11.0685621712
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.815521276807317
@@ 1 2 -112.785586524720742
@@ 1 3 -112.570909754986801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2894 %
Double Excitation Contribution (+/-): 1.1397 % / 0.5709 %
||T1||/||T2|| : 7.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.692583 |
| 3 3 | 1 1 | 61 | | 0.692583 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.085696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9562 %
Double Excitation Contribution (+/-): 0.3533 % / 1.6904 %
||T1||/||T2|| : 6.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.693356 |
| 3 3 | 1 1 | 61 | | 0.693356 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.099859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4899 %
Double Excitation Contribution (+/-): 0.4969 % / 1.0132 %
||T1||/||T2|| : 8.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.955928 |
| 1 1 | 3 5 | 47 | | 0.232335 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.038991 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.048955 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.038991 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.048955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
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: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286147590 6.2209240432
2 0.4455633723 12.1243961149
3 0.4804582675 13.0739345131
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.749057183670061
@@ 2 2 -112.532108570322052
@@ 2 3 -112.497213675194658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6414 %
Double Excitation Contribution : 6.3586 %
||T1||/||T2|| : 3.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.956315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.130580 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109790 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.080020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4913 %
Double Excitation Contribution : 11.5087 %
||T1||/||T2|| : 2.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.490918 |
| 2 1 | 1 4 | 16 | | 0.784217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080925 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.083402 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.194836 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.188140
Printed all double excitations greater than 0.067849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7276 %
Double Excitation Contribution : 6.2724 %
||T1||/||T2|| : 3.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.899169 |
| 2 1 | 1 4 | 16 | | 0.291826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.120803 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.103052 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.064908 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.061824 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.054869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193626
Printed all double excitations greater than 0.050089
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762125390 4.7949871013
2 0.3547778211 9.6539956000
3 0.4349926049 11.8367509013
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.801459403673121
@@ 2 2 -112.622894121539048
@@ 2 3 -112.542679337738477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6022 %
Double Excitation Contribution (+/-): 0.4145 % / 0.9833 %
||T1||/||T2|| : 8.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038281 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.038834 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.050502 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.024522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution (+/-): 0.7825 % / 2.2271 %
||T1||/||T2|| : 5.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.946156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.043622 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.065417 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.063222 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.081860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.3903 % / 1.2072 %
||T1||/||T2|| : 7.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.957021 |
| 1 2 | 3 1 | 28 | | 0.214695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.058356 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.044412 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025279
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286147590 6.2209240432
2 0.4455633723 12.1243961149
3 0.4804582675 13.0739345131
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.749057183670061
@@ 3 2 -112.532108570322052
@@ 3 3 -112.497213675194644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6414 %
Double Excitation Contribution : 6.3586 %
||T1||/||T2|| : 3.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.956315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109790 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.130580 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.080020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4913 %
Double Excitation Contribution : 11.5087 %
||T1||/||T2|| : 2.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.490918 |
| 3 1 | 1 4 | 16 | | 0.784217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080925 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154090 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.194836 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.083402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.188140
Printed all double excitations greater than 0.067849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7276 %
Double Excitation Contribution : 6.2724 %
||T1||/||T2|| : 3.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.899169 |
| 3 1 | 1 4 | 16 | | 0.291826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.054869 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.103052 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.061824 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.064908 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.120803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193626
Printed all double excitations greater than 0.050089
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762125390 4.7949871013
2 0.3547778211 9.6539956000
3 0.4349926049 11.8367509013
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.801459403673121
@@ 3 2 -112.622894121539048
@@ 3 3 -112.542679337738463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6022 %
Double Excitation Contribution (+/-): 0.4145 % / 0.9833 %
||T1||/||T2|| : 8.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.050502 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038281 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.024522 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.038834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution (+/-): 0.7825 % / 2.2271 %
||T1||/||T2|| : 5.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.946156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.043622 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.081860 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.065417 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.063222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.3903 % / 1.2072 %
||T1||/||T2|| : 7.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.957021 |
| 1 3 | 3 1 | 30 | | 0.214695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051344 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.058356 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.044412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025279
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173131816 5.9133924778
2 0.2294119029 6.2426154312
3 0.7796886136 21.2164064293
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.760358761093798
@@ 4 2 -112.748260039805359
@@ 4 3 -112.197983329051524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1750 %
Double Excitation Contribution : 7.8250 %
||T1||/||T2|| : 3.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.673117 |
| 3 2 | 1 1 | 11 | | -0.673089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.111013 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.111013 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111017 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6160 %
Double Excitation Contribution : 9.3840 %
||T1||/||T2|| : 3.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.667501 |
| 3 2 | 1 1 | 11 | | 0.667522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.127115 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118476 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118471 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.127112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190385
Printed all double excitations greater than 0.061267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9020 %
Double Excitation Contribution : 14.0980 %
||T1||/||T2|| : 2.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.643821 |
| 3 2 | 2 1 | 12 | | 0.643839 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.152238 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.151152 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.151150 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.152236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.185367
Printed all double excitations greater than 0.075095
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920846444 5.2268890607
2 0.2136334429 5.8132616944
3 0.7812891503 21.2599592478
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.785587298231079
@@ 4 2 -112.764038499788967
@@ 4 3 -112.196382792375218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9563 %
Double Excitation Contribution (+/-): 0.3533 % / 1.6904 %
||T1||/||T2|| : 6.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.693368 |
| 3 2 | 1 1 | 11 | | 0.693343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052137 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.047718 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047710 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4638 %
Double Excitation Contribution (+/-): 0.3855 % / 2.1508 %
||T1||/||T2|| : 6.1991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.692160 |
| 3 2 | 1 1 | 11 | | 0.692162 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061244 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.052321 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.052320 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3843 %
Double Excitation Contribution (+/-): 1.1087 % / 3.5070 %
||T1||/||T2|| : 4.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.680039 |
| 3 2 | 2 1 | 12 | | 0.679477 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.054127 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.076367 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.075814 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.054176 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.075884 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.076434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042969
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9776719426708667
Iter. 1: Coupled cluster CCSD energy : -112.8788147587058148
Iter. 2: Coupled cluster CCSD energy : -112.9124879754963473
Iter. 3: Coupled cluster CCSD energy : -112.9225818506576076
Iter. 4: Coupled cluster CCSD energy : -112.9227606254707155
Iter. 5: Coupled cluster CCSD energy : -112.9222122790027356
Iter. 6: Coupled cluster CCSD energy : -112.9218568909717391
Iter. 7: Coupled cluster CCSD energy : -112.9217115827896833
Iter. 8: Coupled cluster CCSD energy : -112.9216905197521754
Iter. 9: Coupled cluster CCSD energy : -112.9216819825950324
Iter. 10: Coupled cluster CCSD energy : -112.9216856631699386
Iter. 11: Coupled cluster CCSD energy : -112.9216834373514047
Iter. 12: Coupled cluster CCSD energy : -112.9216831477962586
Iter. 13: Coupled cluster CCSD energy : -112.9216831081058245
Iter. 14: Coupled cluster CCSD energy : -112.9216830903910278
Iter. 15: Coupled cluster CCSD energy : -112.9216830682222650
Iter. 16: Coupled cluster CCSD energy : -112.9216830732309944
CCSD energy converged to within 0.10D-07 is -112.921683073231
Final 2-norm of the CC vector function: 4.44980787D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9776719427
Total CCSD energy: -112.9216830732
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788161972 4.8658362457
2 0.3076072691 8.3704195839
3 0.5478336265 14.9073112937
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.742866876005550
@@ 1 2 -112.614075804179237
@@ 1 3 -112.373849446736131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9887 %
Double Excitation Contribution : 8.0113 %
||T1||/||T2|| : 3.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.672757 |
| 3 3 | 1 1 | 61 | | -0.672757 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.150066 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.150066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191821
Printed all double excitations greater than 0.056609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1111 %
Double Excitation Contribution : 8.8889 %
||T1||/||T2|| : 3.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.409932 |
| 2 2 | 1 1 | 56 | | 0.587567 |
| 3 3 | 1 1 | 61 | | 0.587567 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.131004 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.127059 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.131004 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.092235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.190904
Printed all double excitations greater than 0.059628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9342 %
Double Excitation Contribution : 33.0658 %
||T1||/||T2|| : 1.4228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.214805 |
| 1 1 | 1 5 | 45 | | 0.704736 |
| 2 2 | 1 1 | 56 | | -0.215062 |
| 3 3 | 1 1 | 61 | | -0.215062 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.279862 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.279862 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.137524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9005
Printed all single excitations greater than 0.163627
Printed all double excitations greater than 0.115006
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215521086 3.3076011292
2 0.1521245195 4.1395187468
3 0.3899751306 10.6117631124
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.800130964609721
@@ 1 2 -112.769558553769841
@@ 1 3 -112.531707942582941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5587 %
Double Excitation Contribution (+/-): 0.7839 % / 0.6575 %
||T1||/||T2|| : 8.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.693403 |
| 3 3 | 1 1 | 61 | | 0.693403 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.025425 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.025912 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.025425 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.025912 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.067645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0528 %
Double Excitation Contribution (+/-): 0.2125 % / 1.7347 %
||T1||/||T2|| : 7.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.694002 |
| 3 3 | 1 1 | 61 | | 0.694002 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.099132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4146 %
Double Excitation Contribution (+/-): 0.2609 % / 1.3245 %
||T1||/||T2|| : 7.8788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.949238 |
| 1 1 | 3 5 | 47 | | 0.265708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026541 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.045442 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026541 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.045442 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.031320 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.031320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2096031618 5.7035921676
2 0.4040309686 10.9942419206
3 0.4386350206 11.9358660737
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.712079911423515
@@ 2 2 -112.517652104581984
@@ 2 3 -112.483048052621683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8786 %
Double Excitation Contribution : 6.1214 %
||T1||/||T2|| : 3.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.955594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107125 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074413 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.084323 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193782
Printed all double excitations greater than 0.049483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6687 %
Double Excitation Contribution : 33.3313 %
||T1||/||T2|| : 1.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.508058 |
| 2 1 | 1 4 | 16 | | 0.620246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.183629 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.387339 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154714 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.118688 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.230362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.163302
Printed all double excitations greater than 0.115467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8019 %
Double Excitation Contribution : 18.1981 %
||T1||/||T2|| : 2.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.813587 |
| 1 2 | 3 1 | 28 | | 0.202441 |
| 2 1 | 1 4 | 16 | | 0.325178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.145163 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.199257 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.111621 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.097276 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.091993 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.090821 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.184912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.180889
Printed all double excitations greater than 0.085318
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540740548 4.1925683015
2 0.3363184882 9.1516915984
3 0.3872195418 10.5367797260
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.767609018445683
@@ 2 2 -112.585364585064212
@@ 2 3 -112.534463531412058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5937 %
Double Excitation Contribution (+/-): 0.2295 % / 1.1768 %
||T1||/||T2|| : 8.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.971406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027813 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044699 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042097 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027623 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.026470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7494 %
Double Excitation Contribution (+/-): 0.4562 % / 4.7944 %
||T1||/||T2|| : 4.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.231116 |
| 2 1 | 1 4 | 16 | | 0.919514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049157 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.058876 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.054800 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.114002 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.077087 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.115701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5591 %
Double Excitation Contribution (+/-): 0.3232 % / 3.1177 %
||T1||/||T2|| : 5.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.935787 |
| 1 2 | 3 1 | 28 | | 0.240174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.059163 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079085 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051304 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.052851 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.039214 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.065303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037099
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2096031618 5.7035921676
2 0.4040309686 10.9942419206
3 0.4386350206 11.9358660737
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.712079911423530
@@ 3 2 -112.517652104581984
@@ 3 3 -112.483048052621669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8786 %
Double Excitation Contribution : 6.1214 %
||T1||/||T2|| : 3.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.955594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074413 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107125 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.084323 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193782
Printed all double excitations greater than 0.049483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6687 %
Double Excitation Contribution : 33.3313 %
||T1||/||T2|| : 1.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.508058 |
| 3 1 | 1 4 | 16 | | 0.620246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.183629 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154714 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.387339 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.230362 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.118688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.163302
Printed all double excitations greater than 0.115467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8019 %
Double Excitation Contribution : 18.1981 %
||T1||/||T2|| : 2.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.813587 |
| 1 3 | 3 1 | 30 | | 0.202441 |
| 3 1 | 1 4 | 16 | | 0.325178 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.111621 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.199257 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.145163 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.184912 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.090821 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.091993 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.097276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.180889
Printed all double excitations greater than 0.085318
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540740548 4.1925683015
2 0.3363184882 9.1516915984
3 0.3872195418 10.5367797260
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.767609018445683
@@ 3 2 -112.585364585064212
@@ 3 3 -112.534463531412044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5937 %
Double Excitation Contribution (+/-): 0.2295 % / 1.1768 %
||T1||/||T2|| : 8.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.971406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044699 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042097 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.026470 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027813 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7494 %
Double Excitation Contribution (+/-): 0.4562 % / 4.7944 %
||T1||/||T2|| : 4.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.231116 |
| 3 1 | 1 4 | 16 | | 0.919514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049157 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.058876 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.114002 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.054800 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.115701 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.077087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5591 %
Double Excitation Contribution (+/-): 0.3232 % / 3.1177 %
||T1||/||T2|| : 5.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.935787 |
| 1 3 | 3 1 | 30 | | 0.240174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.059163 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051304 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.052851 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079085 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.065303 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.039214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037099
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757320697 4.7819128656
2 0.1788147420 4.8657966474
3 0.5344909996 14.5442399478
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.745951003567797
@@ 4 2 -112.742868331214936
@@ 4 3 -112.387192073596879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0195 %
Double Excitation Contribution : 8.9805 %
||T1||/||T2|| : 3.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.669148 |
| 3 2 | 1 1 | 11 | | -0.669148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.124787 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.124787 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.124787 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.190808
Printed all double excitations greater than 0.059935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8411 %
Double Excitation Contribution : 12.1589 %
||T1||/||T2|| : 2.6878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.657416 |
| 3 2 | 1 1 | 11 | | 0.657416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.152989 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.140299 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.140299 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.152989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.187447
Printed all double excitations greater than 0.069739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6567 %
Double Excitation Contribution : 99.3433 %
||T1||/||T2|| : 0.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.019329 |
| 3 2 | 1 1 | 11 | | 0.019329 |
| 4 1 | 1 5 | 9 | | -0.075205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202982 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.935922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016207
Printed all double excitations greater than 0.199342
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521293324 4.1396497123
2 0.1678533037 4.5675207384
3 0.4872795432 13.2595508666
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.769553740876674
@@ 4 2 -112.753829769513814
@@ 4 3 -112.434403530070085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0530 %
Double Excitation Contribution (+/-): 0.2125 % / 1.7345 %
||T1||/||T2|| : 7.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.694002 |
| 3 2 | 1 1 | 11 | | 0.694002 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.055667 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043452 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.043452 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2517 %
Double Excitation Contribution (+/-): 0.2024 % / 2.5459 %
||T1||/||T2|| : 5.9486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.691754 |
| 3 2 | 1 1 | 11 | | 0.691754 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.070901 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051603 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.051603 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.070901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4220 %
Double Excitation Contribution (+/-): 7.1386 % / 92.4394 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.045476 |
| 3 2 | 1 1 | 11 | | 0.045476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.205401 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.252766 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.894989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.012992
Printed all double excitations greater than 0.199578
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9216830732309944
Iter. 1: Coupled cluster CC3 energy : -112.9648515407271248
Iter. 2: Coupled cluster CC3 energy : -112.9577554321532773
Iter. 3: Coupled cluster CC3 energy : -112.9605993320004416
Iter. 4: Coupled cluster CC3 energy : -112.9616110726409204
Iter. 5: Coupled cluster CC3 energy : -112.9615707636953204
Iter. 6: Coupled cluster CC3 energy : -112.9616510420982678
Iter. 7: Coupled cluster CC3 energy : -112.9616510515438250
CC3 energy converged to within 0.10D-07 is -112.961651051544
Final 2-norm of the CC vector function: 1.22221072D-04
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9216830732
Total CC3 energy: -112.9616510515
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.547834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921903043 5.2297642121
2 0.3134346603 8.5289909656
3 0.4528535535 12.3227720359
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.769460747230852
@@ 1 2 -112.648216391262139
@@ 1 3 -112.508797498015582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7336 %
Double Excitation Contribution : 12.2664 %
||T1||/||T2|| : 2.6744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.656954 |
| 3 3 | 1 1 | 61 | | -0.656954 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.197399 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.197399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.187332
Printed all double excitations greater than 0.070047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4027 %
Double Excitation Contribution : 25.5973 %
||T1||/||T2|| : 1.7049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.425524 |
| 2 2 | 1 1 | 56 | | 0.504359 |
| 3 3 | 1 1 | 61 | | 0.504359 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.227678 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.287479 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.227678 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.145562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.172514
Printed all double excitations greater than 0.101188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6653 %
Double Excitation Contribution : 76.3347 %
||T1||/||T2|| : 0.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.447884 |
| 2 2 | 1 1 | 56 | | 0.097769 |
| 3 3 | 1 1 | 61 | | 0.097769 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.229733 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.746198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.097294
Printed all double excitations greater than 0.174739
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= 0.452854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193055 5.253292
2 0.310335 8.444653
3 0.464631 12.643264
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= 0.464631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192955 5.250560
2 0.310602 8.451917
3 0.463394 12.609605
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= 0.463394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192958 5.250657
2 0.310574 8.451136
3 0.463525 12.613154
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= 0.463525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192958 5.250647
2 0.310572 8.451098
3 0.463516 12.612922
Converged root to diff. 0.000009 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.498134678037601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2519 %
Double Excitation Contribution : 11.7481 %
||T1||/||T2|| : 2.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.658952 |
| 3 3 | 1 1 | 61 | | -0.658952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.191733 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.191733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.187885
Printed all double excitations greater than 0.068551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1475 %
Double Excitation Contribution : 21.8525 %
||T1||/||T2|| : 1.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.418841 |
| 2 2 | 1 1 | 56 | | 0.525876 |
| 3 3 | 1 1 | 61 | | 0.525876 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.211615 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.248087 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.211615 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.149444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.176802
Printed all double excitations greater than 0.093493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0100 %
Double Excitation Contribution : 78.9900 %
||T1||/||T2|| : 0.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.426742 |
| 2 2 | 1 1 | 56 | | 0.094409 |
| 3 3 | 1 1 | 61 | | 0.094409 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.222807 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.222807 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.756958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.091673
Printed all double excitations greater than 0.177753
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= 0.310572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194170 5.283634
2 0.308450 8.393350
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= 0.308450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194190 5.284168
2 0.308439 8.393053
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.653212034944559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9846 %
Double Excitation Contribution : 11.0154 %
||T1||/||T2|| : 2.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.661765 |
| 3 3 | 1 1 | 61 | | -0.661765 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.183559 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.183559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188663
Printed all double excitations greater than 0.066379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8887 %
Double Excitation Contribution : 18.1113 %
||T1||/||T2|| : 2.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.411541 |
| 2 2 | 1 1 | 56 | | 0.546740 |
| 3 3 | 1 1 | 61 | | 0.546740 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.192789 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.206605 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.192789 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.149434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.180985
Printed all double excitations greater than 0.085115
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194960 5.305134
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194959 5.305094
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.766692429345937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3922 %
Double Excitation Contribution : 10.6078 %
||T1||/||T2|| : 2.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.663326 |
| 3 3 | 1 1 | 61 | | -0.663326 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.178899 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.178899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.189095
Printed all double excitations greater than 0.065139
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.389975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1445176541 3.9325254108
2 0.1717627898 4.6739032655
3 0.3836531234 10.4397325430
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.817133397444010
@@ 1 2 -112.789888261771665
@@ 1 3 -112.577997928189063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6372 %
Double Excitation Contribution (+/-): 1.6229 % / 0.7399 %
||T1||/||T2|| : 6.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.690159 |
| 3 3 | 1 1 | 61 | | 0.690159 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.108028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7559 %
Double Excitation Contribution (+/-): 0.2187 % / 3.0254 %
||T1||/||T2|| : 5.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.689418 |
| 3 3 | 1 1 | 61 | | 0.689418 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.143259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8644 %
Double Excitation Contribution (+/-): 0.3167 % / 1.8189 %
||T1||/||T2|| : 6.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.949207 |
| 1 1 | 3 5 | 47 | | 0.246770 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.053066 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.053066 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.039934 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.039934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029228
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= 0.383653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144482 3.931547
2 0.171765 4.673958
3 0.383714 10.441394
Converged root to diff. -0.000061 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.577936882554496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6481 %
Double Excitation Contribution (+/-): 1.6122 % / 0.7397 %
||T1||/||T2|| : 6.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.690199 |
| 3 3 | 1 1 | 61 | | 0.690199 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.107593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7694 %
Double Excitation Contribution (+/-): 0.2185 % / 3.0121 %
||T1||/||T2|| : 5.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.689469 |
| 3 3 | 1 1 | 61 | | 0.689469 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.142853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8659 %
Double Excitation Contribution (+/-): 0.3164 % / 1.8177 %
||T1||/||T2|| : 6.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.949219 |
| 1 1 | 3 5 | 47 | | 0.246787 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.053035 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.053035 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.039915 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.039915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029217
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= 0.171765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143558 3.906424
2 0.171858 4.676500
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.789792842695931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9240 %
Double Excitation Contribution (+/-): 1.3384 % / 0.7376 %
||T1||/||T2|| : 6.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691219 |
| 3 3 | 1 1 | 61 | | 0.691219 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.095384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1264 %
Double Excitation Contribution (+/-): 0.2178 % / 2.6559 %
||T1||/||T2|| : 5.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.690808 |
| 3 3 | 1 1 | 61 | | 0.690808 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.131127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033904
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143479 3.904253
Converged root to diff. 0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.818172377549388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9508 %
Double Excitation Contribution (+/-): 1.3121 % / 0.7371 %
||T1||/||T2|| : 6.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691319 |
| 3 3 | 1 1 | 61 | | 0.691319 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.094147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028630
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.438635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130018957 5.7960764212
2 0.3634186323 9.8891240336
3 0.4374544725 11.9037417261
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.748649155848213
@@ 2 2 -112.598232419206340
@@ 2 3 -112.524196579025713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1605 %
Double Excitation Contribution : 8.8395 %
||T1||/||T2|| : 3.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.145118 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107537 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093590 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190956
Printed all double excitations greater than 0.059462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6604 %
Double Excitation Contribution : 65.3396 %
||T1||/||T2|| : 0.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.137575 |
| 2 1 | 1 4 | 16 | | 0.562577 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.579392 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.279709 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.378892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117746
Printed all double excitations greater than 0.161666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5508 %
Double Excitation Contribution : 29.4492 %
||T1||/||T2|| : 1.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.813806 |
| 1 2 | 3 1 | 28 | | 0.188984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.174948 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.330038 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.166574 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.247539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.167989
Printed all double excitations greater than 0.108534
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= 0.437454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213012 5.796338
2 0.363472 9.890589
3 0.437469 11.904126
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.524182475375952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1642 %
Double Excitation Contribution : 8.8358 %
||T1||/||T2|| : 3.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.145087 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107513 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093584 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6741 %
Double Excitation Contribution : 65.3259 %
||T1||/||T2|| : 0.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.137703 |
| 2 1 | 1 4 | 16 | | 0.562665 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.579324 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.279636 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.378850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117769
Printed all double excitations greater than 0.161649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5474 %
Double Excitation Contribution : 29.4526 %
||T1||/||T2|| : 1.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.813791 |
| 1 2 | 3 1 | 28 | | 0.188982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.174943 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.330047 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.166578 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.247584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.167985
Printed all double excitations greater than 0.108540
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= 0.363472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213536 5.810620
2 0.366340 9.968619
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= 0.366340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213516 5.810079
2 0.366234 9.965727
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= 0.366234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213517 5.810102
2 0.366238 9.965850
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.595412785584600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4239 %
Double Excitation Contribution : 8.5761 %
||T1||/||T2|| : 3.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142492 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.104898 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093291 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.098787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4879 %
Double Excitation Contribution : 64.5121 %
||T1||/||T2|| : 0.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.146332 |
| 2 1 | 1 4 | 16 | | 0.567524 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.573333 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.271294 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.379260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.119143
Printed all double excitations greater than 0.160639
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214587 5.839202
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214579 5.838995
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.747071915274262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8537 %
Double Excitation Contribution : 8.1463 %
||T1||/||T2|| : 3.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137941 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100458 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092704 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.093988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191681
Printed all double excitations greater than 0.057083
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.387220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557520652 4.2382292879
2 0.3176703104 8.6442488696
3 0.3688058663 10.0357181254
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.805898986335492
@@ 2 2 -112.643980741099824
@@ 2 3 -112.592845185292617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8228 %
Double Excitation Contribution (+/-): 0.3689 % / 1.8082 %
||T1||/||T2|| : 6.7031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042611 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063813 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.050770 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.040837 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3942 %
Double Excitation Contribution (+/-): 2.9345 % / 16.6713 %
||T1||/||T2|| : 2.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.838213 |
| 2 1 | 1 5 | 21 | | -0.263066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.095434 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.158745 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.224559 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.128015 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.266794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.179326
Printed all double excitations greater than 0.088557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.6331 %
Double Excitation Contribution (+/-): 7.9758 % / 45.3911 %
||T1||/||T2|| : 0.9348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.354355 |
| 2 1 | 1 4 | 16 | | 0.561104 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.441459 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.247790 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.152933 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.417622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.136577
Printed all double excitations greater than 0.146105
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= 0.368806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155942 4.243398
2 0.318169 8.657816
3 0.369498 10.054550
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= 0.369498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155937 4.243265
2 0.318164 8.657672
3 0.369478 10.054020
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.592172609809680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8349 %
Double Excitation Contribution (+/-): 0.3669 % / 1.7983 %
||T1||/||T2|| : 6.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042396 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063573 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.050529 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.040726 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6280 %
Double Excitation Contribution (+/-): 2.8646 % / 16.5073 %
||T1||/||T2|| : 2.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.840270 |
| 2 1 | 1 5 | 21 | | -0.260330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.094788 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.156647 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.222602 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.127965 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.265607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.179586
Printed all double excitations greater than 0.088027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8816 %
Double Excitation Contribution (+/-): 7.9874 % / 45.1309 %
||T1||/||T2|| : 0.9395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.362588 |
| 2 1 | 1 4 | 16 | | 0.557779 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.438967 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.248033 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.153952 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.417588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.136940
Printed all double excitations greater than 0.145765
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= 0.318164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156445 4.257078
2 0.319468 8.693161
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= 0.319468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156435 4.256814
2 0.319438 8.692343
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.642213311095915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution (+/-): 0.3616 % / 1.7726 %
||T1||/||T2|| : 6.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041812 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.062896 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049946 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.040443 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2309 %
Double Excitation Contribution (+/-): 2.6858 % / 16.0833 %
||T1||/||T2|| : 2.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.845514 |
| 2 1 | 1 5 | 21 | | -0.253107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.093168 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.151159 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.217837 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.127696 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.262275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.180256
Printed all double excitations greater than 0.086647
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157907 4.296880
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157900 4.296677
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.803751064961020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9549 %
Double Excitation Contribution (+/-): 0.3471 % / 1.6979 %
||T1||/||T2|| : 6.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.040223 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061063 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.048152 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.039509 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028601
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.438635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130018957 5.7960764212
2 0.3634186323 9.8891240336
3 0.4374544725 11.9037417261
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.748649155848213
@@ 3 2 -112.598232419206340
@@ 3 3 -112.524196579025713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1605 %
Double Excitation Contribution : 8.8395 %
||T1||/||T2|| : 3.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107537 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.145118 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093590 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190956
Printed all double excitations greater than 0.059462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6604 %
Double Excitation Contribution : 65.3396 %
||T1||/||T2|| : 0.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.137575 |
| 3 1 | 1 4 | 16 | | 0.562577 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.279709 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.579392 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.378892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117746
Printed all double excitations greater than 0.161666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5508 %
Double Excitation Contribution : 29.4492 %
||T1||/||T2|| : 1.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.813806 |
| 1 3 | 3 1 | 30 | | 0.188984 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.174948 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.247539 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.166574 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.330038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.167989
Printed all double excitations greater than 0.108534
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= 0.437454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213012 5.796338
2 0.363472 9.890589
3 0.437469 11.904126
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.524182475375952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1642 %
Double Excitation Contribution : 8.8358 %
||T1||/||T2|| : 3.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107513 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.145087 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093584 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6741 %
Double Excitation Contribution : 65.3259 %
||T1||/||T2|| : 0.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.137703 |
| 3 1 | 1 4 | 16 | | 0.562665 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.279636 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.579324 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.378850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117769
Printed all double excitations greater than 0.161649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5474 %
Double Excitation Contribution : 29.4526 %
||T1||/||T2|| : 1.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.813791 |
| 1 3 | 3 1 | 30 | | 0.188982 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.174943 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.247584 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.166578 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.330047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.167985
Printed all double excitations greater than 0.108540
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= 0.363472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213536 5.810620
2 0.366340 9.968619
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= 0.366340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213516 5.810079
2 0.366234 9.965727
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= 0.366234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213517 5.810102
2 0.366238 9.965850
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.595412785584600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4239 %
Double Excitation Contribution : 8.5761 %
||T1||/||T2|| : 3.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.104898 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142492 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093291 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.098787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4879 %
Double Excitation Contribution : 64.5121 %
||T1||/||T2|| : 0.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.146332 |
| 3 1 | 1 4 | 16 | | 0.567524 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.271294 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.573333 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.379260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.119143
Printed all double excitations greater than 0.160639
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214587 5.839202
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214579 5.838995
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.747071915274262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8537 %
Double Excitation Contribution : 8.1463 %
||T1||/||T2|| : 3.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100458 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137941 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092704 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.093988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191681
Printed all double excitations greater than 0.057083
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.387220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557520652 4.2382292879
2 0.3176703104 8.6442488696
3 0.3688058663 10.0357181254
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.805898986335492
@@ 3 2 -112.643980741099824
@@ 3 3 -112.592845185292617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8228 %
Double Excitation Contribution (+/-): 0.3689 % / 1.8082 %
||T1||/||T2|| : 6.7031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063813 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.050770 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046670 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042611 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.040837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3942 %
Double Excitation Contribution (+/-): 2.9345 % / 16.6713 %
||T1||/||T2|| : 2.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.838213 |
| 3 1 | 1 5 | 21 | | -0.263066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.095434 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.224559 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.158745 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.266794 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.128015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.179326
Printed all double excitations greater than 0.088557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.6331 %
Double Excitation Contribution (+/-): 7.9758 % / 45.3911 %
||T1||/||T2|| : 0.9348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.354355 |
| 3 1 | 1 4 | 16 | | 0.561104 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.441459 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.247790 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.417622 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.152933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.136577
Printed all double excitations greater than 0.146105
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= 0.368806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155942 4.243398
2 0.318169 8.657816
3 0.369498 10.054550
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= 0.369498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155937 4.243265
2 0.318164 8.657672
3 0.369478 10.054020
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.592172609809680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8349 %
Double Excitation Contribution (+/-): 0.3669 % / 1.7983 %
||T1||/||T2|| : 6.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063573 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.050529 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046468 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042396 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.040726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6280 %
Double Excitation Contribution (+/-): 2.8646 % / 16.5073 %
||T1||/||T2|| : 2.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.840270 |
| 3 1 | 1 5 | 21 | | -0.260330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.094788 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.222602 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.156647 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.265607 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.127965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.179586
Printed all double excitations greater than 0.088027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8816 %
Double Excitation Contribution (+/-): 7.9874 % / 45.1309 %
||T1||/||T2|| : 0.9395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.362588 |
| 3 1 | 1 4 | 16 | | 0.557779 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.438967 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.248033 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.417588 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.153952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.136940
Printed all double excitations greater than 0.145765
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= 0.318164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156445 4.257078
2 0.319468 8.693161
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= 0.319468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156435 4.256814
2 0.319438 8.692343
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.642213311095915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution (+/-): 0.3616 % / 1.7726 %
||T1||/||T2|| : 6.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.062896 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.049946 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045968 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041812 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.040443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2309 %
Double Excitation Contribution (+/-): 2.6858 % / 16.0833 %
||T1||/||T2|| : 2.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.845514 |
| 3 1 | 1 5 | 21 | | -0.253107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.093168 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.217837 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.151159 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.262275 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.127696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.180256
Printed all double excitations greater than 0.086647
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157907 4.296880
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157900 4.296677
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.803751064961020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9549 %
Double Excitation Contribution (+/-): 0.3471 % / 1.6979 %
||T1||/||T2|| : 6.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061063 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.048152 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044334 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.040223 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.039509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.534491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903423368 5.1794784591
2 0.1923179058 5.2332364245
3 0.4550576802 12.3827493730
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.771308714706564
@@ 4 2 -112.769333145768258
@@ 4 3 -112.506593371365284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3832 %
Double Excitation Contribution : 15.6168 %
||T1||/||T2|| : 2.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.644208 |
| 3 2 | 1 1 | 11 | | -0.644208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.174373 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.174373 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.174373 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.174373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.183721
Printed all double excitations greater than 0.079036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3257 %
Double Excitation Contribution : 18.6743 %
||T1||/||T2|| : 2.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.632518 |
| 3 2 | 1 1 | 11 | | 0.632518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.195568 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.182443 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.182443 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.195568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.180362
Printed all double excitations greater than 0.086428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6414 %
Double Excitation Contribution : 99.3586 %
||T1||/||T2|| : 0.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.037334 |
| 3 2 | 1 1 | 11 | | 0.037334 |
| 4 1 | 1 5 | 9 | | -0.058120 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.948638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.016017
Printed all double excitations greater than 0.199358
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= 0.455058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190772 5.191181
2 0.193038 5.252835
3 0.458949 12.488631
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= 0.458949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190751 5.190588
2 0.193004 5.251906
3 0.458767 12.483683
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= 0.458767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190753 5.190641
2 0.193006 5.251969
3 0.458775 12.483915
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.502875611294471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1457 %
Double Excitation Contribution : 14.8543 %
||T1||/||T2|| : 2.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.647161 |
| 3 2 | 1 1 | 11 | | -0.647161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.169160 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.169160 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.169160 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.169160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.184549
Printed all double excitations greater than 0.077083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0504 %
Double Excitation Contribution : 17.9496 %
||T1||/||T2|| : 2.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.635382 |
| 3 2 | 1 1 | 11 | | 0.635382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.191093 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.177914 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.177914 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.191093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.181163
Printed all double excitations greater than 0.084734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6237 %
Double Excitation Contribution : 99.3763 %
||T1||/||T2|| : 0.0792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.035548 |
| 3 2 | 1 1 | 11 | | 0.035548 |
| 4 1 | 1 5 | 9 | | -0.058884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.948894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.015796
Printed all double excitations greater than 0.199375
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= 0.193006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192039 5.225641
2 0.194967 5.305322
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= 0.194967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192027 5.225314
2 0.194952 5.304923
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.766698717054496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9349 %
Double Excitation Contribution : 13.0651 %
||T1||/||T2|| : 2.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.654042 |
| 3 2 | 1 1 | 11 | | -0.654042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.156375 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.156375 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156375 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.186478
Printed all double excitations greater than 0.072291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8068 %
Double Excitation Contribution : 16.1932 %
||T1||/||T2|| : 2.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.642269 |
| 3 2 | 1 1 | 11 | | 0.642269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.179821 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.166631 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.166631 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.179821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.183092
Printed all double excitations greater than 0.080481
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192049 5.225906
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.769602519929379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9443 %
Double Excitation Contribution : 13.0557 %
||T1||/||T2|| : 2.5806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.654075 |
| 3 2 | 1 1 | 11 | | -0.654075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.156316 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.156316 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156316 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.186488
Printed all double excitations greater than 0.072265
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.487280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1718271312 4.6756540842
2 0.1835886258 4.9957006328
3 0.4058397807 11.0434621995
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.789823920366331
@@ 4 2 -112.778062425760154
@@ 4 3 -112.555811270872056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5071 %
Double Excitation Contribution (+/-): 0.2187 % / 3.2742 %
||T1||/||T2|| : 5.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688482 |
| 3 2 | 1 1 | 11 | | 0.688482 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.084110 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.066873 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.066873 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.084110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4551 %
Double Excitation Contribution (+/-): 0.2223 % / 4.3226 %
||T1||/||T2|| : 4.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.685298 |
| 3 2 | 1 1 | 11 | | 0.685298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.097777 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.073886 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.073886 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.097777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8734 %
Double Excitation Contribution (+/-): 6.8416 % / 92.2849 %
||T1||/||T2|| : 0.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.065628 |
| 3 2 | 1 1 | 11 | | 0.065628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.204637 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.249256 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.907311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.018691
Printed all double excitations greater than 0.199125
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= 0.405840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171782 4.674429
2 0.183984 5.006455
3 0.409854 11.152706
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= 0.409854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171769 4.674077
2 0.183956 5.005706
3 0.409665 11.147557
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= 0.409665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171767 4.674027
2 0.183955 5.005665
3 0.409674 11.147801
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.551976892837914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7111 %
Double Excitation Contribution (+/-): 0.2188 % / 3.0701 %
||T1||/||T2|| : 5.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689249 |
| 3 2 | 1 1 | 11 | | 0.689249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.080869 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.063810 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.063810 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.080869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6800 %
Double Excitation Contribution (+/-): 0.2212 % / 4.0988 %
||T1||/||T2|| : 4.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.686151 |
| 3 2 | 1 1 | 11 | | 0.686151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.094782 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.070923 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.070923 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.094782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8382 %
Double Excitation Contribution (+/-): 6.8971 % / 92.2647 %
||T1||/||T2|| : 0.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.064274 |
| 3 2 | 1 1 | 11 | | 0.064274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.206282 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.250272 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.906981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.018311
Printed all double excitations greater than 0.199160
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= 0.183955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171848 4.676211
2 0.184952 5.032812
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= 0.184952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171854 4.676389
2 0.184958 5.032964
Converged root to diff. -0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.776693004260963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1103 %
Double Excitation Contribution (+/-): 0.2178 % / 2.6719 %
||T1||/||T2|| : 5.7970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.690747 |
| 3 2 | 1 1 | 11 | | 0.690747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074175 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057497 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057497 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1341 %
Double Excitation Contribution (+/-): 0.2179 % / 3.6480 %
||T1||/||T2|| : 4.9867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.687869 |
| 3 2 | 1 1 | 11 | | 0.687869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.088397 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.064788 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.064788 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.088397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.039324
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171860 4.676539
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 -112.789791397113277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1257 %
Double Excitation Contribution (+/-): 0.2176 % / 2.6567 %
||T1||/||T2|| : 5.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.690806 |
| 3 2 | 1 1 | 11 | | 0.690806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.073919 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057242 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057242 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.073919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033907
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5710147834
Total MP2 energy: -112.9327956176
Total CC2 energy: -112.9776719427
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2294094 | 6.24255 | 50349.543 | 93.66 |
| ^1A1 | 2 | 0.2855417 | 7.76998 | 62669.155 | 88.76 |
| ^1A1 | 3 | 0.5303863 | 14.43255 | 116406.341 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1621507 | 4.41234 | 35587.957 | 98.29 |
| ^3A1 | 2 | 0.1920854 | 5.22691 | 42157.876 | 97.96 |
| ^3A1 | 3 | 0.4067622 | 11.06856 | 89273.980 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2286148 | 6.22092 | 50175.139 | 93.64 |
| ^1B1 | 2 | 0.4455634 | 12.12440 | 97789.856 | 88.49 |
| ^1B1 | 3 | 0.4804583 | 13.07393 | 105448.400 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1762125 | 4.79499 | 38674.182 | 98.60 |
| ^3B1 | 2 | 0.3547778 | 9.65400 | 77864.731 | 96.99 |
| ^3B1 | 3 | 0.4349926 | 11.83675 | 95469.841 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2286148 | 6.22092 | 50175.139 | 93.64 |
| ^1B2 | 2 | 0.4455634 | 12.12440 | 97789.856 | 88.49 |
| ^1B2 | 3 | 0.4804583 | 13.07393 | 105448.400 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1762125 | 4.79499 | 38674.182 | 98.60 |
| ^3B2 | 2 | 0.3547778 | 9.65400 | 77864.731 | 96.99 |
| ^3B2 | 3 | 0.4349926 | 11.83675 | 95469.841 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2173132 | 5.91339 | 47694.730 | 92.17 |
| ^1A2 | 2 | 0.2294119 | 6.24262 | 50350.092 | 90.62 |
| ^1A2 | 3 | 0.7796886 | 21.21641 | 171121.869 | 85.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1920846 | 5.22689 | 42157.706 | 97.96 |
| ^3A2 | 2 | 0.2136334 | 5.81326 | 46887.121 | 97.46 |
| ^3A2 | 3 | 0.7812892 | 21.25996 | 171473.147 | 95.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7482625413
2 ^1A1 -112.6921302592
3 ^1A1 -112.4472856218
1 ^3A1 -112.8155212768
2 ^3A1 -112.7855865247
3 ^3A1 -112.5709097550
1 ^1B1 -112.7490571837
2 ^1B1 -112.5321085703
3 ^1B1 -112.4972136752
1 ^3B1 -112.8014594037
2 ^3B1 -112.6228941215
3 ^3B1 -112.5426793377
1 ^1B2 -112.7490571837
2 ^1B2 -112.5321085703
3 ^1B2 -112.4972136752
1 ^3B2 -112.8014594037
2 ^3B2 -112.6228941215
3 ^3B2 -112.5426793377
1 ^1A2 -112.7603587611
2 ^1A2 -112.7482600398
3 ^1A2 -112.1979833291
1 ^3A2 -112.7855872982
2 ^3A2 -112.7640384998
3 ^3A2 -112.1963827924
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9776719427
Total CCSD energy: -112.9216830732
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1788162 | 4.86584 | 39245.619 | 91.99 |
| ^1A1 | 2 | 0.3076073 | 8.37042 | 67511.991 | 91.11 |
| ^1A1 | 3 | 0.5478336 | 14.90731 | 120235.582 | 66.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1215521 | 3.30760 | 26677.604 | 98.56 |
| ^3A1 | 2 | 0.1521245 | 4.13952 | 33387.473 | 98.05 |
| ^3A1 | 3 | 0.3899751 | 10.61176 | 85589.647 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2096032 | 5.70359 | 46002.576 | 93.88 |
| ^1B1 | 2 | 0.4040310 | 10.99424 | 88674.547 | 66.67 |
| ^1B1 | 3 | 0.4386350 | 11.93587 | 96269.259 | 81.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1540741 | 4.19257 | 33815.346 | 98.59 |
| ^3B1 | 2 | 0.3363185 | 9.15169 | 73813.376 | 94.75 |
| ^3B1 | 3 | 0.3872195 | 10.53678 | 84984.865 | 96.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2096032 | 5.70359 | 46002.576 | 93.88 |
| ^1B2 | 2 | 0.4040310 | 10.99424 | 88674.547 | 66.67 |
| ^1B2 | 3 | 0.4386350 | 11.93587 | 96269.259 | 81.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1540741 | 4.19257 | 33815.346 | 98.59 |
| ^3B2 | 2 | 0.3363185 | 9.15169 | 73813.376 | 94.75 |
| ^3B2 | 3 | 0.3872195 | 10.53678 | 84984.865 | 96.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1757321 | 4.78191 | 38568.731 | 91.02 |
| ^1A2 | 2 | 0.1788147 | 4.86580 | 39245.299 | 87.84 |
| ^1A2 | 3 | 0.5344910 | 14.54424 | 117307.214 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1521293 | 4.13965 | 33388.529 | 98.05 |
| ^3A2 | 2 | 0.1678533 | 4.56752 | 36839.542 | 97.25 |
| ^3A2 | 3 | 0.4872795 | 13.25955 | 106945.497 | 0.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7428668760
2 ^1A1 -112.6140758042
3 ^1A1 -112.3738494467
1 ^3A1 -112.8001309646
2 ^3A1 -112.7695585538
3 ^3A1 -112.5317079426
1 ^1B1 -112.7120799114
2 ^1B1 -112.5176521046
3 ^1B1 -112.4830480526
1 ^3B1 -112.7676090184
2 ^3B1 -112.5853645851
3 ^3B1 -112.5344635314
1 ^1B2 -112.7120799114
2 ^1B2 -112.5176521046
3 ^1B2 -112.4830480526
1 ^3B2 -112.7676090184
2 ^3B2 -112.5853645851
3 ^3B2 -112.5344635314
1 ^1A2 -112.7459510036
2 ^1A2 -112.7428683312
3 ^1A2 -112.3871920736
1 ^3A2 -112.7695537409
2 ^3A2 -112.7538297695
3 ^3A2 -112.4344035301
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9216830732
Total CC3 energy: -112.9616510515
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1949586 | 5.30509 | 42788.471 | 89.39 |
| ^1A1 | 2 | 0.3084390 | 8.39305 | 67694.539 | 81.89 |
| ^1A1 | 3 | 0.4635164 | 12.61292 | 101730.084 | 21.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1434787 | 3.90425 | 31489.929 | 97.95 |
| ^3A1 | 2 | 0.1718582 | 4.67650 | 37718.517 | 97.13 |
| ^3A1 | 3 | 0.3837142 | 10.44139 | 84215.525 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2145791 | 5.83900 | 47094.676 | 91.85 |
| ^1B1 | 2 | 0.3662383 | 9.96585 | 80380.008 | 35.49 |
| ^1B1 | 3 | 0.4374686 | 11.90413 | 96013.254 | 70.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1579000 | 4.29668 | 34655.041 | 97.95 |
| ^3B1 | 2 | 0.3194377 | 8.69234 | 70108.480 | 81.23 |
| ^3B1 | 3 | 0.3694784 | 10.05402 | 81091.144 | 46.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2145791 | 5.83900 | 47094.676 | 91.85 |
| ^1B2 | 2 | 0.3662383 | 9.96585 | 80380.008 | 35.49 |
| ^1B2 | 3 | 0.4374686 | 11.90413 | 96013.254 | 70.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1579000 | 4.29668 | 34655.041 | 97.95 |
| ^3B2 | 2 | 0.3194377 | 8.69234 | 70108.480 | 81.23 |
| ^3B2 | 3 | 0.3694784 | 10.05402 | 81091.144 | 46.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1920485 | 5.22591 | 42149.780 | 86.94 |
| ^1A2 | 2 | 0.1949523 | 5.30492 | 42787.091 | 83.81 |
| ^1A2 | 3 | 0.4587754 | 12.48391 | 100689.570 | 0.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1718597 | 4.67654 | 37718.834 | 97.13 |
| ^3A2 | 2 | 0.1849580 | 5.03296 | 40593.599 | 96.13 |
| ^3A2 | 3 | 0.4096742 | 11.14780 | 89913.084 | 0.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7666924293
2 ^1A1 -112.6532120349
3 ^1A1 -112.4981346780
1 ^3A1 -112.8181723775
2 ^3A1 -112.7897928427
3 ^3A1 -112.5779368826
1 ^1B1 -112.7470719153
2 ^1B1 -112.5954127856
3 ^1B1 -112.5241824754
1 ^3B1 -112.8037510650
2 ^3B1 -112.6422133111
3 ^3B1 -112.5921726098
1 ^1B2 -112.7470719153
2 ^1B2 -112.5954127856
3 ^1B2 -112.5241824754
1 ^3B2 -112.8037510650
2 ^3B2 -112.6422133111
3 ^3B2 -112.5921726098
1 ^1A2 -112.7696025199
2 ^1A2 -112.7666987171
3 ^1A2 -112.5028756113
1 ^3A2 -112.7897913971
2 ^3A2 -112.7766930043
3 ^3A2 -112.5519768928
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1970.163 262.338
Date and time (Linux) : Wed Oct 9 14:41:24 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 50 seconds
Total wall time used in DALTON: 4 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 14:41:24 2019
Host name : nazare078.cluster
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