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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 14:40:45 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-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 14:40:45 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.379031291 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 : 0.034 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 14:40:45 2019
Host name : nazare079.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 : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:40:45 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6567
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4902
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.9269975860813986
Iter. 1: Coupled cluster CC2 energy : -112.9207236586491803
Iter. 2: Coupled cluster CC2 energy : -112.9491422784630146
Iter. 3: Coupled cluster CC2 energy : -112.9736022658957495
Iter. 4: Coupled cluster CC2 energy : -112.9718247533897397
Iter. 5: Coupled cluster CC2 energy : -112.9714929488902300
Iter. 6: Coupled cluster CC2 energy : -112.9718499401320884
Iter. 7: Coupled cluster CC2 energy : -112.9718322752942044
Iter. 8: Coupled cluster CC2 energy : -112.9718095825962934
Iter. 9: Coupled cluster CC2 energy : -112.9718115880726401
Iter. 10: Coupled cluster CC2 energy : -112.9718138885323526
Iter. 11: Coupled cluster CC2 energy : -112.9718144992529574
Iter. 12: Coupled cluster CC2 energy : -112.9718153226838382
Iter. 13: Coupled cluster CC2 energy : -112.9718154251014113
Iter. 14: Coupled cluster CC2 energy : -112.9718155170396585
Iter. 15: Coupled cluster CC2 energy : -112.9718155293349042
Iter. 16: Coupled cluster CC2 energy : -112.9718155322781996
CC2 energy converged to within 0.10D-07 is -112.971815532278
Final 2-norm of the CC vector function: 2.85240464D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5710147834
Total MP2 energy: -112.9269975861
Total CC2 energy: -112.9718155323
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294075605 6.2424972695
2 0.2855393059 7.7699197594
3 0.5305745827 14.4376688231
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.742407971776274
@@ 1 2 -112.686276226397752
@@ 1 3 -112.441240949534674
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 : 93.6620 %
Double Excitation Contribution : 6.3380 %
||T1||/||T2|| : 3.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678652 |
| 3 3 | 1 1 | 39 | | -0.678652 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.124846 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.050443 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.124846 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.050443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193558
Printed all double excitations greater than 0.050351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7624 %
Double Excitation Contribution : 11.2376 %
||T1||/||T2|| : 2.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.291513 |
| 2 2 | 1 1 | 34 | | 0.616666 |
| 3 3 | 1 1 | 39 | | 0.616666 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.127530 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.212068 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.188428
Printed all double excitations greater than 0.067045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2945 %
Double Excitation Contribution : 7.7055 %
||T1||/||T2|| : 3.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.898640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.078639 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.116203 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.116203 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.056819 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.094745 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.056819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.192140
Printed all double excitations greater than 0.055517
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1621612824 4.4126329595
2 0.1920617658 5.2262664999
3 0.4067877680 11.0692582472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.809654249874342
@@ 1 2 -112.779753766526412
@@ 1 3 -112.565027764269431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 1.1395 % / 0.5704 %
||T1||/||T2|| : 7.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692597 |
| 3 3 | 1 1 | 39 | | 0.692597 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.085701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9570 %
Double Excitation Contribution (+/-): 0.3531 % / 1.6899 %
||T1||/||T2|| : 6.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693370 |
| 3 3 | 1 1 | 39 | | -0.693370 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.099860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4923 %
Double Excitation Contribution (+/-): 0.4960 % / 1.0117 %
||T1||/||T2|| : 8.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.956062 |
| 1 1 | 3 3 | 25 | | 0.232087 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.038971 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.048929 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.038971 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.048929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024558
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287002923 6.2232515234
2 0.4461627776 12.1407067614
3 0.4805687059 13.0769396954
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.743115239953397
@@ 2 2 -112.525652754678944
@@ 2 3 -112.491246826383644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6441 %
Double Excitation Contribution : 6.3559 %
||T1||/||T2|| : 3.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080021 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109743 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.130522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193540
Printed all double excitations greater than 0.050422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5566 %
Double Excitation Contribution : 11.4434 %
||T1||/||T2|| : 2.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.500276 |
| 2 1 | 1 2 | 6 | | 0.778677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080408 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.084629 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.193760 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.153106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.188209
Printed all double excitations greater than 0.067656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6895 %
Double Excitation Contribution : 6.3105 %
||T1||/||T2|| : 3.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.896579 |
| 2 1 | 1 2 | 6 | | 0.298963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.120289 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102747 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.066788 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.063322 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193587
Printed all double excitations greater than 0.050241
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762632682 4.7963675143
2 0.3551202005 9.6633122171
3 0.4349108349 11.8345258259
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.795552264032963
@@ 2 2 -112.616695331756446
@@ 2 3 -112.536904697363582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6034 %
Double Excitation Contribution (+/-): 0.4141 % / 0.9825 %
||T1||/||T2|| : 8.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.969217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.038824 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.050486 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.038272 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.024521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9932 %
Double Excitation Contribution (+/-): 0.7813 % / 2.2255 %
||T1||/||T2|| : 5.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.945917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.043631 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.065404 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.063204 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.081847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4029 %
Double Excitation Contribution (+/-): 0.3901 % / 1.2070 %
||T1||/||T2|| : 7.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.956962 |
| 1 2 | 3 1 | 18 | | 0.214476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.058345 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.044407 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287002923 6.2232515234
2 0.4461627776 12.1407067614
3 0.4805687059 13.0769396954
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.743115239953383
@@ 3 2 -112.525652754678930
@@ 3 3 -112.491246826383644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6441 %
Double Excitation Contribution : 6.3559 %
||T1||/||T2|| : 3.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080021 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.130522 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193540
Printed all double excitations greater than 0.050422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5566 %
Double Excitation Contribution : 11.4434 %
||T1||/||T2|| : 2.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.500276 |
| 3 1 | 1 2 | 6 | | 0.778677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080408 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.084629 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.153106 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.193760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.188209
Printed all double excitations greater than 0.067656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6895 %
Double Excitation Contribution : 6.3105 %
||T1||/||T2|| : 3.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.896579 |
| 3 1 | 1 2 | 6 | | 0.298963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102747 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.120289 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.063322 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.066788 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193587
Printed all double excitations greater than 0.050241
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762632682 4.7963675143
2 0.3551202005 9.6633122171
3 0.4349108349 11.8345258259
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.795552264032963
@@ 3 2 -112.616695331756446
@@ 3 3 -112.536904697363568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6034 %
Double Excitation Contribution (+/-): 0.4141 % / 0.9825 %
||T1||/||T2|| : 8.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.969217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038272 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.050486 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.024521 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.038824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9932 %
Double Excitation Contribution (+/-): 0.7813 % / 2.2255 %
||T1||/||T2|| : 5.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.945917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.043631 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.081847 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.065404 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.063204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4029 %
Double Excitation Contribution (+/-): 0.3901 % / 1.2070 %
||T1||/||T2|| : 7.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.956962 |
| 1 3 | 3 1 | 20 | | 0.214476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051339 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.058345 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.044407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025276
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172692042 5.9121957916
2 0.2294100351 6.2425646068
3 0.7797037043 21.2168170680
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.754546328110180
@@ 4 2 -112.742405497174573
@@ 4 3 -112.192111827964254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1772 %
Double Excitation Contribution : 7.8228 %
||T1||/||T2|| : 3.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.673136 |
| 3 2 | 1 1 | 7 | | -0.673108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111011 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111011 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111015 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.192018
Printed all double excitations greater than 0.055939
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 : 90.6180 %
Double Excitation Contribution : 9.3820 %
||T1||/||T2|| : 3.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.667522 |
| 3 2 | 1 1 | 7 | | 0.667544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.127122 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118482 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118477 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.127118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9022 %
Double Excitation Contribution : 14.0978 %
||T1||/||T2|| : 2.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.643799 |
| 3 2 | 2 1 | 8 | | 0.643903 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.151154 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.152243 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.151136 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.152223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.185367
Printed all double excitations greater than 0.075094
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920609643 5.2262446918
2 0.2136623391 5.8140480001
3 0.7813040065 21.2603635047
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.779754567960850
@@ 4 2 -112.758153193189784
@@ 4 3 -112.190511525814685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9570 %
Double Excitation Contribution (+/-): 0.3531 % / 1.6899 %
||T1||/||T2|| : 6.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693374 |
| 3 2 | 1 1 | 7 | | 0.693365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052136 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.047718 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.047713 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4645 %
Double Excitation Contribution (+/-): 0.3852 % / 2.1503 %
||T1||/||T2|| : 6.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.692182 |
| 3 2 | 1 1 | 7 | | -0.692179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061237 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.052329 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.052323 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3845 %
Double Excitation Contribution (+/-): 1.1086 % / 3.5070 %
||T1||/||T2|| : 4.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.679934 |
| 3 2 | 2 1 | 8 | | 0.679618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.075830 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.054139 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.076383 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.054163 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.075865 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.076417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042968
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9718155322781996
Iter. 1: Coupled cluster CCSD energy : -112.8736352465988375
Iter. 2: Coupled cluster CCSD energy : -112.9071688175432229
Iter. 3: Coupled cluster CCSD energy : -112.9172681000872700
Iter. 4: Coupled cluster CCSD energy : -112.9174578952260646
Iter. 5: Coupled cluster CCSD energy : -112.9169152114925367
Iter. 6: Coupled cluster CCSD energy : -112.9165582359884468
Iter. 7: Coupled cluster CCSD energy : -112.9164143503741684
Iter. 8: Coupled cluster CCSD energy : -112.9163931124881515
Iter. 9: Coupled cluster CCSD energy : -112.9163845505476615
Iter. 10: Coupled cluster CCSD energy : -112.9163882512129078
Iter. 11: Coupled cluster CCSD energy : -112.9163860350340229
Iter. 12: Coupled cluster CCSD energy : -112.9163857399211253
Iter. 13: Coupled cluster CCSD energy : -112.9163856992861099
Iter. 14: Coupled cluster CCSD energy : -112.9163856817501568
Iter. 15: Coupled cluster CCSD energy : -112.9163856595780260
Iter. 16: Coupled cluster CCSD energy : -112.9163856645953814
CCSD energy converged to within 0.10D-07 is -112.916385664595
Final 2-norm of the CC vector function: 4.39839792D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9718155323
Total CCSD energy: -112.9163856646
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787935991 4.8652213206
2 0.3075464386 8.3687643032
3 0.5475001100 14.8982358482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.737592065450102
@@ 1 2 -112.608839225992625
@@ 1 3 -112.368885554594087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9705 %
Double Excitation Contribution : 8.0295 %
||T1||/||T2|| : 3.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.672700 |
| 3 3 | 1 1 | 39 | | -0.672700 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.150210 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.150210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0906 %
Double Excitation Contribution : 8.9094 %
||T1||/||T2|| : 3.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.409951 |
| 2 2 | 1 1 | 34 | | 0.587489 |
| 3 3 | 1 1 | 39 | | 0.587489 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.131148 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.127142 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.131148 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.092395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.190883
Printed all double excitations greater than 0.059697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8378 %
Double Excitation Contribution : 34.1622 %
||T1||/||T2|| : 1.3882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.209599 |
| 1 1 | 1 3 | 23 | | 0.699866 |
| 2 2 | 1 1 | 34 | | -0.213271 |
| 3 3 | 1 1 | 39 | | -0.213271 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.288565 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.288565 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.137518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9001
Printed all single excitations greater than 0.162281
Printed all double excitations greater than 0.116897
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1216096589 3.3091671514
2 0.1521420911 4.1399968963
3 0.3899834848 10.6119904416
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.794776005717566
@@ 1 2 -112.764243573462451
@@ 1 3 -112.526402179751088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5554 %
Double Excitation Contribution (+/-): 0.7856 % / 0.6590 %
||T1||/||T2|| : 8.2599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693403 |
| 3 3 | 1 1 | 39 | | 0.693403 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.025480 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.025958 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.025480 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.025958 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.067717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0488 %
Double Excitation Contribution (+/-): 0.2129 % / 1.7383 %
||T1||/||T2|| : 7.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693995 |
| 3 3 | 1 1 | 39 | | -0.693995 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.099233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4089 %
Double Excitation Contribution (+/-): 0.2609 % / 1.3302 %
||T1||/||T2|| : 7.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.949278 |
| 1 1 | 3 3 | 25 | | 0.265457 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026551 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.045493 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026551 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.045493 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.031519 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.031519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2096679603 5.7053554250
2 0.4039952003 10.9932686146
3 0.4385675199 11.9340292853
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.706717704266779
@@ 2 2 -112.512390464284564
@@ 2 3 -112.477818144721539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8615 %
Double Excitation Contribution : 6.1385 %
||T1||/||T2|| : 3.9103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.955465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084489 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074454 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.107227 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193764
Printed all double excitations greater than 0.049552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4251 %
Double Excitation Contribution : 33.5749 %
||T1||/||T2|| : 1.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.509512 |
| 2 1 | 1 2 | 6 | | 0.617037 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.184777 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.388719 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.154818 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.119315 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.231603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.163003
Printed all double excitations greater than 0.115888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5482 %
Double Excitation Contribution : 18.4518 %
||T1||/||T2|| : 2.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.812381 |
| 1 2 | 3 1 | 18 | | 0.202007 |
| 2 1 | 1 2 | 6 | | 0.324492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.145168 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.201120 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.112447 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.098451 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.092663 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.091869 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.187124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.180608
Printed all double excitations greater than 0.085911
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1541806936 4.1954700918
2 0.3364749708 9.1559497068
3 0.3870838530 10.5330874452
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.762204970977692
@@ 2 2 -112.579910693819414
@@ 2 3 -112.529301811605052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5890 %
Double Excitation Contribution (+/-): 0.2298 % / 1.1812 %
||T1||/||T2|| : 8.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027843 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044764 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.023772 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042238 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027706 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.026578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6827 %
Double Excitation Contribution (+/-): 0.4608 % / 4.8565 %
||T1||/||T2|| : 4.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.232344 |
| 2 1 | 1 2 | 6 | | 0.918888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.059033 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049446 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.055165 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.114499 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.077820 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.116957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5059 %
Double Excitation Contribution (+/-): 0.3287 % / 3.1654 %
||T1||/||T2|| : 5.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.935615 |
| 1 2 | 3 1 | 18 | | 0.239933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079176 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051350 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.059761 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053858 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.039888 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2096679603 5.7053554250
2 0.4039952003 10.9932686146
3 0.4385675199 11.9340292853
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.706717704266779
@@ 3 2 -112.512390464284564
@@ 3 3 -112.477818144721539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8615 %
Double Excitation Contribution : 6.1385 %
||T1||/||T2|| : 3.9103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.955465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084489 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107227 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.074454 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193764
Printed all double excitations greater than 0.049552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4251 %
Double Excitation Contribution : 33.5749 %
||T1||/||T2|| : 1.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.509512 |
| 3 1 | 1 2 | 6 | | 0.617037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.184777 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.154818 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.388719 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.231603 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.119315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.163003
Printed all double excitations greater than 0.115888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5482 %
Double Excitation Contribution : 18.4518 %
||T1||/||T2|| : 2.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.812381 |
| 1 3 | 3 1 | 20 | | 0.202007 |
| 3 1 | 1 2 | 6 | | 0.324492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.145168 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.112447 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.201120 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.187124 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.091869 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.092663 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.098451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.180608
Printed all double excitations greater than 0.085911
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1541806936 4.1954700918
2 0.3364749708 9.1559497068
3 0.3870838530 10.5330874452
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.762204970977692
@@ 3 2 -112.579910693819414
@@ 3 3 -112.529301811605052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5890 %
Double Excitation Contribution (+/-): 0.2298 % / 1.1812 %
||T1||/||T2|| : 8.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971477 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.044764 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.023772 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042238 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.026578 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027843 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6827 %
Double Excitation Contribution (+/-): 0.4608 % / 4.8565 %
||T1||/||T2|| : 4.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.232344 |
| 3 1 | 1 2 | 6 | | 0.918888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049446 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.059033 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.114499 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.055165 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.116957 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.077820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5059 %
Double Excitation Contribution (+/-): 0.3287 % / 3.1654 %
||T1||/||T2|| : 5.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.935615 |
| 1 3 | 3 1 | 20 | | 0.239933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.059761 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051350 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079176 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.053858 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.066532 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.039888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757180802 4.7815321928
2 0.1787922236 4.8651838897
3 0.5337055269 14.5228661477
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.740667584402132
@@ 4 2 -112.737593441010588
@@ 4 3 -112.382680137685171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0040 %
Double Excitation Contribution : 8.9960 %
||T1||/||T2|| : 3.1806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669099 |
| 3 2 | 1 1 | 7 | | -0.669099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.124900 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.124900 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.124900 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8156 %
Double Excitation Contribution : 12.1844 %
||T1||/||T2|| : 2.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.657329 |
| 3 2 | 1 1 | 7 | | 0.657329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.153139 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140417 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.140417 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.153139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.187420
Printed all double excitations greater than 0.069812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6574 %
Double Excitation Contribution : 99.3426 %
||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 | 12 | | 0.019400 |
| 3 2 | 1 1 | 7 | | 0.019400 |
| 4 1 | 1 3 | 5 | | -0.075209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.203096 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.935972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.016216
Printed all double excitations greater than 0.199342
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521469912 4.1401302352
2 0.1678590949 4.5676783251
3 0.4864366228 13.2366138368
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.764238673349766
@@ 4 2 -112.748526569671071
@@ 4 3 -112.429949041796121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0491 %
Double Excitation Contribution (+/-): 0.2129 % / 1.7380 %
||T1||/||T2|| : 7.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693995 |
| 3 2 | 1 1 | 7 | | 0.693995 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055717 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.043502 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043502 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2445 %
Double Excitation Contribution (+/-): 0.2028 % / 2.5527 %
||T1||/||T2|| : 5.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691739 |
| 3 2 | 1 1 | 7 | | -0.691739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.070981 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.051661 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051661 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.070981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4254 %
Double Excitation Contribution (+/-): 7.1662 % / 92.4084 %
||T1||/||T2|| : 0.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.045664 |
| 3 2 | 1 1 | 7 | | -0.045664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.205557 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.253241 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.894870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.013045
Printed all double excitations greater than 0.199574
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9163856645953814
Iter. 1: Coupled cluster CC3 energy : -112.9594264775010544
Iter. 2: Coupled cluster CC3 energy : -112.9523453726360742
Iter. 3: Coupled cluster CC3 energy : -112.9551638344157283
Iter. 4: Coupled cluster CC3 energy : -112.9561685379118927
Iter. 5: Coupled cluster CC3 energy : -112.9561280911212720
Iter. 6: Coupled cluster CC3 energy : -112.9562075767054239
Iter. 7: Coupled cluster CC3 energy : -112.9562074419400659
Iter. 8: Coupled cluster CC3 energy : -112.9562121020629775
Iter. 9: Coupled cluster CC3 energy : -112.9562115958091510
Iter. 10: Coupled cluster CC3 energy : -112.9562119009041652
Iter. 11: Coupled cluster CC3 energy : -112.9562118627413412
Iter. 12: Coupled cluster CC3 energy : -112.9562120190442016
Iter. 13: Coupled cluster CC3 energy : -112.9562120430395424
Iter. 14: Coupled cluster CC3 energy : -112.9562120541294945
Iter. 15: Coupled cluster CC3 energy : -112.9562120555326885
CC3 energy converged to within 0.10D-07 is -112.956212055533
Final 2-norm of the CC vector function: 1.80762388D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9163856646
Total CC3 energy: -112.9562120555
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.547500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1921974155 5.2299577186
2 0.3133954660 8.5279244360
3 0.4531587923 12.3310780042
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.764014639987693
@@ 1 2 -112.642816589495638
@@ 1 3 -112.503053263274992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7436 %
Double Excitation Contribution : 12.2564 %
||T1||/||T2|| : 2.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.657006 |
| 3 3 | 1 1 | 39 | | -0.657006 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.197269 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.197269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.187343
Printed all double excitations greater than 0.070018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4762 %
Double Excitation Contribution : 25.5238 %
||T1||/||T2|| : 1.7082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.425697 |
| 2 2 | 1 1 | 34 | | 0.504658 |
| 3 3 | 1 1 | 39 | | 0.504658 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.227336 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.287029 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.227336 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.145135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.172599
Printed all double excitations greater than 0.101042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5611 %
Double Excitation Contribution : 76.4389 %
||T1||/||T2|| : 0.5552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.447133 |
| 2 2 | 1 1 | 34 | | 0.097307 |
| 3 3 | 1 1 | 39 | | 0.097307 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.227433 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.747048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9103
Printed all single excitations greater than 0.097080
Printed all double excitations greater than 0.174859
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= 0.453159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193054 5.253254
2 0.310327 8.444415
3 0.464832 12.648721
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= 0.464832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192954 5.250549
2 0.310591 8.451615
3 0.463607 12.615383
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= 0.463607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192958 5.250644
2 0.310564 8.450877
3 0.463731 12.618773
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= 0.463731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192957 5.250634
2 0.310563 8.450841
3 0.463723 12.618551
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.492488822583212
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 : 88.2576 %
Double Excitation Contribution : 11.7424 %
||T1||/||T2|| : 2.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.658986 |
| 3 3 | 1 1 | 39 | | -0.658986 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.191637 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.191637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.187891
Printed all double excitations greater than 0.068534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1819 %
Double Excitation Contribution : 21.8181 %
||T1||/||T2|| : 1.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.419064 |
| 2 2 | 1 1 | 34 | | 0.525954 |
| 3 3 | 1 1 | 39 | | 0.525954 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.211416 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.248008 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.211416 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.148982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.176841
Printed all double excitations greater than 0.093420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9447 %
Double Excitation Contribution : 79.0553 %
||T1||/||T2|| : 0.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.426261 |
| 2 2 | 1 1 | 34 | | 0.093970 |
| 3 3 | 1 1 | 39 | | 0.093970 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.223121 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.223121 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.757207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.091531
Printed all double excitations greater than 0.177826
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= 0.310563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194170 5.283633
2 0.308437 8.392989
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= 0.308437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194190 5.284170
2 0.308426 8.392704
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.647785855156201
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 : 88.9899 %
Double Excitation Contribution : 11.0101 %
||T1||/||T2|| : 2.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.661797 |
| 3 3 | 1 1 | 39 | | -0.661797 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.183462 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.183462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188669
Printed all double excitations greater than 0.066363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9205 %
Double Excitation Contribution : 18.0795 %
||T1||/||T2|| : 2.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.411774 |
| 2 2 | 1 1 | 34 | | 0.546804 |
| 3 3 | 1 1 | 39 | | 0.546804 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.192587 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.206514 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.192587 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.148997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.181020
Printed all double excitations greater than 0.085040
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 0.194959 5.305112
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194958 5.305072
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 -112.761254242232440
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 : 89.3966 %
Double Excitation Contribution : 10.6034 %
||T1||/||T2|| : 2.9036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.663354 |
| 3 3 | 1 1 | 39 | | -0.663354 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.178810 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.178810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.189100
Printed all double excitations greater than 0.065126
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.389983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1445603469 3.9336871411
2 0.1717728611 4.6741773198
3 0.3837061470 10.4411753898
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.811651708629938
@@ 1 2 -112.784439194450357
@@ 1 3 -112.572505908531113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6362 %
Double Excitation Contribution (+/-): 1.6230 % / 0.7408 %
||T1||/||T2|| : 6.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690173 |
| 3 3 | 1 1 | 39 | | 0.690173 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.108018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7576 %
Double Excitation Contribution (+/-): 0.2192 % / 3.0232 %
||T1||/||T2|| : 5.4627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689435 |
| 3 3 | 1 1 | 39 | | -0.689435 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.143178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8646 %
Double Excitation Contribution (+/-): 0.3163 % / 1.8191 %
||T1||/||T2|| : 6.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.949334 |
| 1 1 | 3 3 | 25 | | 0.246498 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.053034 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.053034 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.039985 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.039985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029226
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= 0.383706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144525 3.932715
2 0.171775 4.674233
3 0.383768 10.442855
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.572444190422516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6470 %
Double Excitation Contribution (+/-): 1.6125 % / 0.7405 %
||T1||/||T2|| : 6.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690212 |
| 3 3 | 1 1 | 39 | | 0.690212 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.107587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7709 %
Double Excitation Contribution (+/-): 0.2190 % / 3.0101 %
||T1||/||T2|| : 5.4743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689485 |
| 3 3 | 1 1 | 39 | | -0.689485 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.142775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8662 %
Double Excitation Contribution (+/-): 0.3159 % / 1.8179 %
||T1||/||T2|| : 6.7723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.949345 |
| 1 1 | 3 3 | 25 | | 0.246515 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.053002 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.053002 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.039968 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.039968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029215
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= 0.171775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143602 3.907621
2 0.171868 4.676766
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 -112.784344068002895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9227 %
Double Excitation Contribution (+/-): 1.3389 % / 0.7384 %
||T1||/||T2|| : 6.8657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691231 |
| 3 3 | 1 1 | 39 | | 0.691231 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.095389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1272 %
Double Excitation Contribution (+/-): 0.2183 % / 2.6546 %
||T1||/||T2|| : 5.8146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690821 |
| 3 3 | 1 1 | 39 | | -0.690821 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.131065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033899
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143523 3.905458
Converged root to diff. 0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.812689124738668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9494 %
Double Excitation Contribution (+/-): 1.3127 % / 0.7380 %
||T1||/||T2|| : 6.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691331 |
| 3 3 | 1 1 | 39 | | 0.691331 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.094156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028640
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.438568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130987239 5.7987112497
2 0.3637716894 9.8987312038
3 0.4374314358 11.9031148660
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.743113331669676
@@ 2 2 -112.592440366175907
@@ 2 3 -112.518780619698632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1586 %
Double Excitation Contribution : 8.8414 %
||T1||/||T2|| : 3.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093659 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107426 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.145002 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5910 %
Double Excitation Contribution : 65.4090 %
||T1||/||T2|| : 0.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.138719 |
| 2 1 | 1 2 | 6 | | 0.561660 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.579713 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.279557 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.379301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117628
Printed all double excitations greater than 0.161752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7701 %
Double Excitation Contribution : 29.2299 %
||T1||/||T2|| : 1.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.815242 |
| 1 2 | 3 1 | 18 | | 0.189266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.175070 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.328003 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.165846 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.246256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.168250
Printed all double excitations greater than 0.108129
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= 0.437431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213108 5.798959
2 0.363823 9.900139
3 0.437445 11.903480
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.518767217325774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1622 %
Double Excitation Contribution : 8.8378 %
||T1||/||T2|| : 3.2117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093653 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107402 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.144972 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190958
Printed all double excitations greater than 0.059457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6043 %
Double Excitation Contribution : 65.3957 %
||T1||/||T2|| : 0.7274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.138846 |
| 2 1 | 1 2 | 6 | | 0.561744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.579647 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.279486 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.379260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117651
Printed all double excitations greater than 0.161735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7668 %
Double Excitation Contribution : 29.2332 %
||T1||/||T2|| : 1.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.815227 |
| 1 2 | 3 1 | 18 | | 0.189264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.175065 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.328012 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.165850 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.246300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.168246
Printed all double excitations greater than 0.108135
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= 0.363823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213628 5.813122
2 0.366675 9.977728
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= 0.366675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213608 5.812574
2 0.366569 9.974850
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= 0.366569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213609 5.812597
2 0.366574 9.974973
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 -112.589638546128597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4207 %
Double Excitation Contribution : 8.5793 %
||T1||/||T2|| : 3.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093363 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.104806 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.142393 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.098909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4168 %
Double Excitation Contribution : 64.5832 %
||T1||/||T2|| : 0.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.147568 |
| 2 1 | 1 2 | 6 | | 0.566552 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.573666 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.271153 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.379661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.119024
Printed all double excitations greater than 0.160727
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214676 5.841631
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214669 5.841451
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.741542690565595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8485 %
Double Excitation Contribution : 8.1515 %
||T1||/||T2|| : 3.3567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.947986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092783 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.100384 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137867 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.094122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191675
Printed all double excitations greater than 0.057102
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.387084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558897247 4.2419751938
2 0.3179404036 8.6515984790
3 0.3690919095 10.0435017579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.800322330810587
@@ 2 2 -112.638271651905342
@@ 2 3 -112.587120146044555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8242 %
Double Excitation Contribution (+/-): 0.3684 % / 1.8074 %
||T1||/||T2|| : 6.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042570 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.063773 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.050787 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.040771 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3748 %
Double Excitation Contribution (+/-): 2.9391 % / 16.6861 %
||T1||/||T2|| : 2.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.838309 |
| 2 1 | 1 3 | 11 | | -0.262172 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.095315 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.158880 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.224565 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.128056 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.267070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.179304
Printed all double excitations greater than 0.088601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8276 %
Double Excitation Contribution (+/-): 7.9541 % / 45.2183 %
||T1||/||T2|| : 0.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.358819 |
| 2 1 | 1 2 | 6 | | 0.559829 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.440749 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.247551 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.152334 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.416760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.136861
Printed all double excitations greater than 0.145839
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= 0.369092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156074 4.246980
2 0.318428 8.664871
3 0.369767 10.061876
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= 0.369767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156069 4.246851
2 0.318423 8.664730
3 0.369748 10.061361
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 -112.586463818124500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8357 %
Double Excitation Contribution (+/-): 0.3664 % / 1.7979 %
||T1||/||T2|| : 6.7234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.961835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042363 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.063544 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.050548 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.040674 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6037 %
Double Excitation Contribution (+/-): 2.8713 % / 16.5250 %
||T1||/||T2|| : 2.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.840316 |
| 2 1 | 1 3 | 11 | | -0.259498 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.094675 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.156849 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.222640 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.127997 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.265909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.179559
Printed all double excitations greater than 0.088083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0942 %
Double Excitation Contribution (+/-): 7.9556 % / 44.9503 %
||T1||/||T2|| : 0.9435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.366996 |
| 2 1 | 1 2 | 6 | | 0.556624 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.438218 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.247599 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.153340 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.416693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.137250
Printed all double excitations greater than 0.145473
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= 0.318423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156575 4.260635
2 0.319728 8.700244
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= 0.319728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156566 4.260379
2 0.319698 8.699427
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 -112.636513985758867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8667 %
Double Excitation Contribution (+/-): 0.3612 % / 1.7721 %
||T1||/||T2|| : 6.7732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041782 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.062863 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049967 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.040388 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2087 %
Double Excitation Contribution (+/-): 2.6905 % / 16.1008 %
||T1||/||T2|| : 2.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.845561 |
| 2 1 | 1 3 | 11 | | -0.252263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.093053 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.151301 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.217842 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.127738 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.262593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.180232
Printed all double excitations greater than 0.086698
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158036 4.300368
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158028 4.300167
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 -112.798183836649571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9557 %
Double Excitation Contribution (+/-): 0.3467 % / 1.6976 %
||T1||/||T2|| : 6.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.040192 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.061031 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.048172 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.039456 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028596
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.438568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130987239 5.7987112497
2 0.3637716894 9.8987312038
3 0.4374314358 11.9031148660
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.743113331669676
@@ 3 2 -112.592440366175907
@@ 3 3 -112.518780619698632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1586 %
Double Excitation Contribution : 8.8414 %
||T1||/||T2|| : 3.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093659 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.145002 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107426 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5910 %
Double Excitation Contribution : 65.4090 %
||T1||/||T2|| : 0.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.138719 |
| 3 1 | 1 2 | 6 | | 0.561660 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.279557 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.579713 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.379301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117628
Printed all double excitations greater than 0.161752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7701 %
Double Excitation Contribution : 29.2299 %
||T1||/||T2|| : 1.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.815242 |
| 1 3 | 3 1 | 20 | | 0.189266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.175070 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.246256 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.165846 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.328003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.168250
Printed all double excitations greater than 0.108129
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= 0.437431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213108 5.798959
2 0.363823 9.900139
3 0.437445 11.903480
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.518767217325774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1622 %
Double Excitation Contribution : 8.8378 %
||T1||/||T2|| : 3.2117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093653 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.144972 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107402 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.190958
Printed all double excitations greater than 0.059457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6043 %
Double Excitation Contribution : 65.3957 %
||T1||/||T2|| : 0.7274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.138846 |
| 3 1 | 1 2 | 6 | | 0.561744 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.279486 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.579647 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.379260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.117651
Printed all double excitations greater than 0.161735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7668 %
Double Excitation Contribution : 29.2332 %
||T1||/||T2|| : 1.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.815227 |
| 1 3 | 3 1 | 20 | | 0.189264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.175065 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.246300 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.165850 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.328012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.168246
Printed all double excitations greater than 0.108135
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= 0.363823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213628 5.813122
2 0.366675 9.977728
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= 0.366675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213608 5.812574
2 0.366569 9.974850
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= 0.366569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213609 5.812597
2 0.366574 9.974973
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 -112.589638546128612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4207 %
Double Excitation Contribution : 8.5793 %
||T1||/||T2|| : 3.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093363 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.142393 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.104806 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.098909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4168 %
Double Excitation Contribution : 64.5832 %
||T1||/||T2|| : 0.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.147568 |
| 3 1 | 1 2 | 6 | | 0.566552 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.271153 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.573666 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.379661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.119024
Printed all double excitations greater than 0.160727
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214676 5.841631
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214669 5.841451
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.741542690565595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8485 %
Double Excitation Contribution : 8.1515 %
||T1||/||T2|| : 3.3567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.947986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092783 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137867 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.100384 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.094122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191675
Printed all double excitations greater than 0.057102
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.387084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558897247 4.2419751938
2 0.3179404036 8.6515984790
3 0.3690919095 10.0435017579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.800322330810587
@@ 3 2 -112.638271651905342
@@ 3 3 -112.587120146044555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8242 %
Double Excitation Contribution (+/-): 0.3684 % / 1.8074 %
||T1||/||T2|| : 6.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961679 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.063773 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.050787 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046611 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042570 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.040771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3748 %
Double Excitation Contribution (+/-): 2.9391 % / 16.6861 %
||T1||/||T2|| : 2.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.838309 |
| 3 1 | 1 3 | 11 | | -0.262172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.095315 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.224565 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.158880 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.267070 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.128056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.179304
Printed all double excitations greater than 0.088601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8276 %
Double Excitation Contribution (+/-): 7.9541 % / 45.2183 %
||T1||/||T2|| : 0.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.358819 |
| 3 1 | 1 2 | 6 | | 0.559829 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.440749 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.247551 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.416760 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.152334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.136861
Printed all double excitations greater than 0.145839
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= 0.369092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156074 4.246980
2 0.318428 8.664871
3 0.369767 10.061876
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= 0.369767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156069 4.246851
2 0.318423 8.664730
3 0.369748 10.061361
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 -112.586463818124500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8357 %
Double Excitation Contribution (+/-): 0.3664 % / 1.7979 %
||T1||/||T2|| : 6.7234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.961835 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.063544 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.050548 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046420 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042363 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.040674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6037 %
Double Excitation Contribution (+/-): 2.8713 % / 16.5250 %
||T1||/||T2|| : 2.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.840316 |
| 3 1 | 1 3 | 11 | | -0.259498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.094675 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.222640 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.156849 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.265909 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.127997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.179559
Printed all double excitations greater than 0.088083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0942 %
Double Excitation Contribution (+/-): 7.9556 % / 44.9503 %
||T1||/||T2|| : 0.9435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.366996 |
| 3 1 | 1 2 | 6 | | 0.556624 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.438218 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.247599 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.416693 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.153340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.137250
Printed all double excitations greater than 0.145473
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= 0.318423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156575 4.260635
2 0.319728 8.700244
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= 0.319728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156566 4.260379
2 0.319698 8.699427
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 -112.636513985758867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8667 %
Double Excitation Contribution (+/-): 0.3612 % / 1.7721 %
||T1||/||T2|| : 6.7732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962270 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.062863 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049967 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045910 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041782 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.040388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2087 %
Double Excitation Contribution (+/-): 2.6905 % / 16.1008 %
||T1||/||T2|| : 2.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.845561 |
| 3 1 | 1 3 | 11 | | -0.252263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.093053 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.217842 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.151301 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.262593 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.127738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.180232
Printed all double excitations greater than 0.086698
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158036 4.300368
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158028 4.300167
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 -112.798183836649571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9557 %
Double Excitation Contribution (+/-): 0.3467 % / 1.6976 %
||T1||/||T2|| : 6.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963456 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.061031 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.048172 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044282 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.040192 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.039456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028596
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.533706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903499410 5.1796853794
2 0.1923264860 5.2334699034
3 0.4554008560 12.3920876621
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.765862114514434
@@ 4 2 -112.763885569567435
@@ 4 3 -112.500811199535718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4111 %
Double Excitation Contribution : 15.5889 %
||T1||/||T2|| : 2.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.644326 |
| 3 2 | 1 1 | 7 | | -0.644326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.174173 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.174173 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.174173 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.174173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.183751
Printed all double excitations greater than 0.078966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3471 %
Double Excitation Contribution : 18.6529 %
||T1||/||T2|| : 2.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.632614 |
| 3 2 | 1 1 | 7 | | 0.632614 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.195450 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.182251 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.182251 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.195450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.180385
Printed all double excitations greater than 0.086378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6410 %
Double Excitation Contribution : 99.3590 %
||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 | 12 | | 0.037238 |
| 3 2 | 1 1 | 7 | | 0.037238 |
| 4 1 | 1 3 | 5 | | -0.058200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.948648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.016013
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= 0.455401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190781 5.191411
2 0.193040 5.252882
3 0.459233 12.496364
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= 0.459233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190753 5.190661
2 0.193003 5.251867
3 0.459054 12.491504
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= 0.459054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190755 5.190713
2 0.193005 5.251929
3 0.459063 12.491731
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.497149356767068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1604 %
Double Excitation Contribution : 14.8396 %
||T1||/||T2|| : 2.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.647229 |
| 3 2 | 1 1 | 7 | | -0.647229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.169049 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.169049 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.169049 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.169049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.184565
Printed all double excitations greater than 0.077044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0604 %
Double Excitation Contribution : 17.9396 %
||T1||/||T2|| : 2.1388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.635433 |
| 3 2 | 1 1 | 7 | | 0.635433 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.191036 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.177803 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.177803 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.191036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.181174
Printed all double excitations greater than 0.084710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6236 %
Double Excitation Contribution : 99.3764 %
||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 | 12 | | 0.035466 |
| 3 2 | 1 1 | 7 | | 0.035466 |
| 4 1 | 1 3 | 5 | | -0.058962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.948913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.015794
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= 0.193005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192040 5.225675
2 0.194966 5.305303
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= 0.194966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192028 5.225350
2 0.194952 5.304903
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 -112.761260446793585
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 : 86.9481 %
Double Excitation Contribution : 13.0519 %
||T1||/||T2|| : 2.5810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.654102 |
| 3 2 | 1 1 | 7 | | -0.654102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.156266 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.156266 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156266 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.186492
Printed all double excitations greater than 0.072255
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 : 83.8155 %
Double Excitation Contribution : 16.1845 %
||T1||/||T2|| : 2.2757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.642314 |
| 3 2 | 1 1 | 7 | | 0.642314 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.179771 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.166519 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.166519 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.179771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.183102
Printed all double excitations greater than 0.080460
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192050 5.225940
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 -112.764162298049357
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 : 86.9574 %
Double Excitation Contribution : 13.0426 %
||T1||/||T2|| : 2.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.654136 |
| 3 2 | 1 1 | 7 | | -0.654136 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.156207 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.156207 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156207 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.186502
Printed all double excitations greater than 0.072229
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.486437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1718362190 4.6759013751
2 0.1836043576 4.9961287161
3 0.4061944013 11.0531119183
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.784375836578562
@@ 4 2 -112.772607697976667
@@ 4 3 -112.550017654211473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5118 %
Double Excitation Contribution (+/-): 0.2192 % / 3.2690 %
||T1||/||T2|| : 5.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688510 |
| 3 2 | 1 1 | 7 | | 0.688510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.083998 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.066815 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066815 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.083998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4588 %
Double Excitation Contribution (+/-): 0.2228 % / 4.3183 %
||T1||/||T2|| : 4.5848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685325 |
| 3 2 | 1 1 | 7 | | -0.685325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.097705 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.073818 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.073818 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.097705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8674 %
Double Excitation Contribution (+/-): 6.8565 % / 92.2761 %
||T1||/||T2|| : 0.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.065401 |
| 3 2 | 1 1 | 7 | | -0.065401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.204747 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.249517 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.907336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.018627
Printed all double excitations greater than 0.199131
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= 0.406194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171792 4.674702
2 0.183997 5.006811
3 0.410144 11.160587
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= 0.410144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171779 4.674355
2 0.183969 5.006048
3 0.409958 11.155522
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= 0.409958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171778 4.674306
2 0.183967 5.006007
3 0.409967 11.155762
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 -112.546245321737530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7121 %
Double Excitation Contribution (+/-): 0.2193 % / 3.0685 %
||T1||/||T2|| : 5.4235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689264 |
| 3 2 | 1 1 | 7 | | 0.689264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.080813 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.063804 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.063804 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6799 %
Double Excitation Contribution (+/-): 0.2217 % / 4.0984 %
||T1||/||T2|| : 4.7061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.686163 |
| 3 2 | 1 1 | 7 | | -0.686163 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.094759 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.070909 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.070909 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.094759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8329 %
Double Excitation Contribution (+/-): 6.9126 % / 92.2545 %
||T1||/||T2|| : 0.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.064069 |
| 3 2 | 1 1 | 7 | | -0.064069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.206380 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.250545 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.018252
Printed all double excitations greater than 0.199165
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= 0.183967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171857 4.676477
2 0.184966 5.033179
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= 0.184966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171864 4.676655
2 0.184972 5.033332
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 -112.771240518938797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1111 %
Double Excitation Contribution (+/-): 0.2183 % / 2.6705 %
||T1||/||T2|| : 5.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690761 |
| 3 2 | 1 1 | 7 | | 0.690761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074119 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057490 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057490 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1339 %
Double Excitation Contribution (+/-): 0.2184 % / 3.6477 %
||T1||/||T2|| : 4.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.687881 |
| 3 2 | 1 1 | 7 | | -0.687881 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.088374 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.064773 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.064773 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.088374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.039325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171870 4.676809
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 -112.784342478984499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1265 %
Double Excitation Contribution (+/-): 0.2181 % / 2.6554 %
||T1||/||T2|| : 5.8139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690820 |
| 3 2 | 1 1 | 7 | | 0.690820 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.073864 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057235 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057235 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033903
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5710147834
Total MP2 energy: -112.9269975861
Total CC2 energy: -112.9718155323
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2294076 | 6.24250 | 50349.139 | 93.66 |
| ^1A1 | 2 | 0.2855393 | 7.76992 | 62668.633 | 88.76 |
| ^1A1 | 3 | 0.5305746 | 14.43767 | 116447.660 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1621613 | 4.41263 | 35590.287 | 98.29 |
| ^3A1 | 2 | 0.1920618 | 5.22627 | 42152.685 | 97.96 |
| ^3A1 | 3 | 0.4067878 | 11.06926 | 89279.595 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2287003 | 6.22325 | 50193.912 | 93.64 |
| ^1B1 | 2 | 0.4461628 | 12.14071 | 97921.410 | 88.56 |
| ^1B1 | 3 | 0.4805687 | 13.07694 | 105472.639 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1762633 | 4.79637 | 38685.315 | 98.60 |
| ^3B1 | 2 | 0.3551202 | 9.66331 | 77939.874 | 96.99 |
| ^3B1 | 3 | 0.4349108 | 11.83453 | 95451.894 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2287003 | 6.22325 | 50193.912 | 93.64 |
| ^1B2 | 2 | 0.4461628 | 12.14071 | 97921.410 | 88.56 |
| ^1B2 | 3 | 0.4805687 | 13.07694 | 105472.639 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1762633 | 4.79637 | 38685.315 | 98.60 |
| ^3B2 | 2 | 0.3551202 | 9.66331 | 77939.874 | 96.99 |
| ^3B2 | 3 | 0.4349108 | 11.83453 | 95451.894 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2172692 | 5.91220 | 47685.078 | 92.18 |
| ^1A2 | 2 | 0.2294100 | 6.24256 | 50349.682 | 90.62 |
| ^1A2 | 3 | 0.7797037 | 21.21682 | 171125.182 | 85.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1920610 | 5.22624 | 42152.509 | 97.96 |
| ^3A2 | 2 | 0.2136623 | 5.81405 | 46893.463 | 97.46 |
| ^3A2 | 3 | 0.7813040 | 21.26036 | 171476.407 | 95.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7424079718
2 ^1A1 -112.6862762264
3 ^1A1 -112.4412409495
1 ^3A1 -112.8096542499
2 ^3A1 -112.7797537665
3 ^3A1 -112.5650277643
1 ^1B1 -112.7431152400
2 ^1B1 -112.5256527547
3 ^1B1 -112.4912468264
1 ^3B1 -112.7955522640
2 ^3B1 -112.6166953318
3 ^3B1 -112.5369046974
1 ^1B2 -112.7431152400
2 ^1B2 -112.5256527547
3 ^1B2 -112.4912468264
1 ^3B2 -112.7955522640
2 ^3B2 -112.6166953318
3 ^3B2 -112.5369046974
1 ^1A2 -112.7545463281
2 ^1A2 -112.7424054972
3 ^1A2 -112.1921118280
1 ^3A2 -112.7797545680
2 ^3A2 -112.7581531932
3 ^3A2 -112.1905115258
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9718155323
Total CCSD energy: -112.9163856646
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1787936 | 4.86522 | 39240.659 | 91.97 |
| ^1A1 | 2 | 0.3075464 | 8.36876 | 67498.641 | 91.09 |
| ^1A1 | 3 | 0.5475001 | 14.89824 | 120162.384 | 65.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1216097 | 3.30917 | 26690.235 | 98.56 |
| ^3A1 | 2 | 0.1521421 | 4.14000 | 33391.329 | 98.05 |
| ^3A1 | 3 | 0.3899835 | 10.61199 | 85591.481 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2096680 | 5.70536 | 46016.798 | 93.86 |
| ^1B1 | 2 | 0.4039952 | 10.99327 | 88666.697 | 66.43 |
| ^1B1 | 3 | 0.4385675 | 11.93403 | 96254.444 | 81.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1541807 | 4.19547 | 33838.751 | 98.59 |
| ^3B1 | 2 | 0.3364750 | 9.15595 | 73847.719 | 94.68 |
| ^3B1 | 3 | 0.3870839 | 10.53309 | 84955.085 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2096680 | 5.70536 | 46016.798 | 93.86 |
| ^1B2 | 2 | 0.4039952 | 10.99327 | 88666.697 | 66.43 |
| ^1B2 | 3 | 0.4385675 | 11.93403 | 96254.444 | 81.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1541807 | 4.19547 | 33838.751 | 98.59 |
| ^3B2 | 2 | 0.3364750 | 9.15595 | 73847.719 | 94.68 |
| ^3B2 | 3 | 0.3870839 | 10.53309 | 84955.085 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1757181 | 4.78153 | 38565.661 | 91.00 |
| ^1A2 | 2 | 0.1787922 | 4.86518 | 39240.357 | 87.82 |
| ^1A2 | 3 | 0.5337055 | 14.52287 | 117134.823 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1521470 | 4.14013 | 33392.405 | 98.05 |
| ^3A2 | 2 | 0.1678591 | 4.56768 | 36840.813 | 97.24 |
| ^3A2 | 3 | 0.4864366 | 13.23661 | 106760.497 | 0.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7375920655
2 ^1A1 -112.6088392260
3 ^1A1 -112.3688855546
1 ^3A1 -112.7947760057
2 ^3A1 -112.7642435735
3 ^3A1 -112.5264021798
1 ^1B1 -112.7067177043
2 ^1B1 -112.5123904643
3 ^1B1 -112.4778181447
1 ^3B1 -112.7622049710
2 ^3B1 -112.5799106938
3 ^3B1 -112.5293018116
1 ^1B2 -112.7067177043
2 ^1B2 -112.5123904643
3 ^1B2 -112.4778181447
1 ^3B2 -112.7622049710
2 ^3B2 -112.5799106938
3 ^3B2 -112.5293018116
1 ^1A2 -112.7406675844
2 ^1A2 -112.7375934410
3 ^1A2 -112.3826801377
1 ^3A2 -112.7642386733
2 ^3A2 -112.7485265697
3 ^3A2 -112.4299490418
Total SCF energy: -112.5710147834
Total RSTAR energy: -112.9163856646
Total CC3 energy: -112.9562120555
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1949578 | 5.30507 | 42788.294 | 89.40 |
| ^1A1 | 2 | 0.3084262 | 8.39270 | 67691.726 | 81.92 |
| ^1A1 | 3 | 0.4637232 | 12.61855 | 101775.485 | 20.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1435229 | 3.90546 | 31499.642 | 97.95 |
| ^3A1 | 2 | 0.1718680 | 4.67677 | 37720.663 | 97.13 |
| ^3A1 | 3 | 0.3837679 | 10.44285 | 84227.310 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2146694 | 5.84145 | 47114.479 | 91.85 |
| ^1B1 | 2 | 0.3665735 | 9.97497 | 80453.585 | 35.42 |
| ^1B1 | 3 | 0.4374448 | 11.90348 | 96008.044 | 70.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1580282 | 4.30017 | 34683.185 | 97.96 |
| ^3B1 | 2 | 0.3196981 | 8.69943 | 70165.615 | 81.21 |
| ^3B1 | 3 | 0.3697482 | 10.06136 | 81150.357 | 47.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2146694 | 5.84145 | 47114.479 | 91.85 |
| ^1B2 | 2 | 0.3665735 | 9.97497 | 80453.585 | 35.42 |
| ^1B2 | 3 | 0.4374448 | 11.90348 | 96008.044 | 70.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1580282 | 4.30017 | 34683.185 | 97.96 |
| ^3B2 | 2 | 0.3196981 | 8.69943 | 70165.615 | 81.21 |
| ^3B2 | 3 | 0.3697482 | 10.06136 | 81150.357 | 47.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1920498 | 5.22594 | 42150.049 | 86.96 |
| ^1A2 | 2 | 0.1949516 | 5.30490 | 42786.932 | 83.82 |
| ^1A2 | 3 | 0.4590627 | 12.49173 | 100752.616 | 0.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1718696 | 4.67681 | 37721.012 | 97.13 |
| ^3A2 | 2 | 0.1849715 | 5.03333 | 40596.559 | 96.13 |
| ^3A2 | 3 | 0.4099667 | 11.15576 | 89977.297 | 0.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7612542422
2 ^1A1 -112.6477858552
3 ^1A1 -112.4924888226
1 ^3A1 -112.8126891247
2 ^3A1 -112.7843440680
3 ^3A1 -112.5724441904
1 ^1B1 -112.7415426906
2 ^1B1 -112.5896385461
3 ^1B1 -112.5187672173
1 ^3B1 -112.7981838366
2 ^3B1 -112.6365139858
3 ^3B1 -112.5864638181
1 ^1B2 -112.7415426906
2 ^1B2 -112.5896385461
3 ^1B2 -112.5187672173
1 ^3B2 -112.7981838366
2 ^3B2 -112.6365139858
3 ^3B2 -112.5864638181
1 ^1A2 -112.7641622980
2 ^1A2 -112.7612604468
3 ^1A2 -112.4971493568
1 ^3A2 -112.7843424790
2 ^3A2 -112.7712405189
3 ^3A2 -112.5462453217
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1197.474 178.253
Date and time (Linux) : Wed Oct 9 14:43:44 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 58 seconds
Total wall time used in DALTON: 2 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 14:43:44 2019
Host name : nazare079.cluster
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