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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:39:14 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 1.300
*******************************************************************
*********** 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 0.55724406 Isotope 1
6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.244688 0.000000 1.000000 0.000000
IC 3.244688 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 155755.79 MHz ( 5.195454 cm-1)
@ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
-0.045869
Huckel EWMO eigenvalues for symmetry : 2
-0.831542 -0.191558
Huckel EWMO eigenvalues for symmetry : 3
-0.831542 -0.191558
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:14 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 -110.389503894 4.27D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.961520
@ MULPOP C -0.28; O 0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.201140290 1.30D+00 -8.12D-01 5 1 1 0
Virial theorem: -V/T = 1.920551
@ MULPOP C -0.11; O 0.11;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.255713712 2.35D-01 -5.46D-02 5 1 1 0
Virial theorem: -V/T = 1.935984
@ MULPOP C -0.39; O 0.39;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.259862140 7.11D-02 -4.15D-03 5 1 1 0
Virial theorem: -V/T = 1.935859
@ MULPOP C -0.38; O 0.38;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.260197170 1.43D-02 -3.35D-04 5 1 1 0
Virial theorem: -V/T = 1.936179
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 6 -111.260213591 1.46D-03 -1.64D-05 5 1 1 0
Virial theorem: -V/T = 1.936107
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 7 -111.260213759 1.41D-04 -1.68D-07 5 1 1 0
Virial theorem: -V/T = 1.936116
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 8 -111.260213760 1.21D-05 -1.42D-09 5 1 1 0
Virial theorem: -V/T = 1.936115
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 9 -111.260213760 1.67D-06 -1.40D-11 5 1 1 0
Virial theorem: -V/T = 1.936115
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 10 -111.260213760 3.20D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.260213759951 3.20D-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 -20.68270836 -11.32080289 -1.72967885 -0.80348608 -0.47215905
0.39561138 0.62662810 1.03769128 1.34095888 1.66957941
2.17904242 2.76932482 3.14513018 3.98801853 5.54442217
7.17185619
2 B1 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613
3.97255115
3 B2 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613
3.97255115
4 A2 1.34095888 3.14513018
E(LUMO) : 0.32752323 au (symmetry 2)
- E(HOMO) : -0.47215905 au (symmetry 1)
------------------------------------------
gap : 0.79968228 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.260213759951
@ Nuclear repulsion: 36.923076923077
@ Electronic energy: -148.183290683028
@ Final gradient norm: 0.000000320223
Date and time (Linux) : Wed Oct 9 14:39:14 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 -0.0029 0.9957 -0.1179 0.0681 0.0032 0.0653 -0.0612
2 C :s -0.0141 0.0094 0.5375 -0.2738 0.6013 0.1369 -0.5923
3 C :s 0.0071 0.0002 -0.2390 0.2143 0.2933 2.1994 2.0822
4 C :pz -0.0040 0.0217 0.5219 -0.4307 -0.6485 0.1563 0.9093
5 C :pz 0.0022 -0.0080 -0.2116 0.1890 0.0952 1.6561 -1.1544
6 C :dxx 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389
7 C :dyy 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389
8 C :dzz 0.0010 0.0058 0.0714 -0.0562 -0.0430 -0.0129 -0.2014
9 O :s 1.0030 -0.0154 -0.0608 0.0264 0.0184 0.0720 0.0502
10 O :s 0.0185 0.0100 0.8092 0.3680 -0.2038 -0.1485 0.1846
11 O :s -0.0078 -0.0161 -0.4432 0.3526 0.0329 -2.4911 -0.7475
12 O :pz -0.0114 -0.0217 -0.4213 0.9635 0.1131 -0.1199 -0.1733
13 O :pz 0.0056 0.0135 0.2655 -0.2300 -0.0984 0.1808 0.8854
14 O :dxx -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175
15 O :dyy -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175
16 O :dzz 0.0005 0.0034 0.0266 -0.0194 -0.0174 0.0109 -0.0555
Orbital 8 9 10 11 12 13 14
1 C :s -0.8009 -0.0000 0.0253 0.7360 -0.1109 -0.0000 1.0338
2 C :s -3.1487 -0.0000 0.0332 2.9151 -1.9927 -0.0000 2.0540
3 C :s 1.9248 0.0000 -1.7463 0.0710 0.1629 0.0000 -0.5189
4 C :pz 0.1859 -0.0000 -0.1135 0.4057 0.7062 -0.0000 -0.7066
5 C :pz -0.1114 -0.0000 -1.2211 0.5841 0.1032 0.0000 0.5067
6 C :dxx -0.1198 -0.4759 0.3334 0.2636 0.8757 -0.2732 0.4600
7 C :dyy -0.1198 0.4759 0.3334 0.2636 0.8757 0.2732 0.4600
8 C :dzz -0.1800 0.0000 -0.6380 -0.3265 1.1337 0.0000 -0.3320
9 O :s 0.0051 0.0000 -0.0832 0.8347 -0.1158 0.0000 0.9892
10 O :s 0.1220 0.0000 -0.8236 2.9210 -0.4014 0.0000 3.4546
11 O :s 1.2870 -0.0000 3.3648 -6.4561 -1.5305 -0.0000 -5.2848
12 O :pz 0.8142 -0.0000 -0.0778 0.6970 -0.4701 -0.0000 -0.2913
13 O :pz -2.2579 0.0000 0.4629 0.8377 0.8491 0.0000 1.9278
14 O :dxx 0.0422 -0.0528 -0.0569 0.0271 -0.1440 0.5462 0.3435
15 O :dyy 0.0422 0.0528 -0.0569 0.0271 -0.1440 -0.5462 0.3435
16 O :dzz -0.0812 0.0000 -0.0913 0.3246 0.3340 0.0000 -0.5302
Orbital 15
1 C :s -1.7895
2 C :s -6.0038
3 C :s 1.7954
4 C :pz -2.8770
5 C :pz 0.6557
6 C :dxx 0.1846
7 C :dyy 0.1846
8 C :dzz -0.4044
9 O :s 0.9633
10 O :s 4.7831
11 O :s 2.0288
12 O :pz -1.5042
13 O :pz -0.4303
14 O :dxx -0.6904
15 O :dyy -0.6904
16 O :dzz -0.2747
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460
2 C :px -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805
3 C :dxz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137
4 O :px 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052
5 O :px -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919
6 O :dxz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460
2 C :py -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805
3 C :dyz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137
4 O :py 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052
5 O :py -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919
6 O :dyz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9519 -0.5464
2 O :dxy 0.1056 1.0924
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 14:39:14 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6827
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3208
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 : -111.4816977021405506
Iter. 1: Coupled cluster CC2 energy : -111.4816782411062803
Iter. 2: Coupled cluster CC2 energy : -111.4825303186291876
Iter. 3: Coupled cluster CC2 energy : -111.4826150310496899
Iter. 4: Coupled cluster CC2 energy : -111.4825986768847486
Iter. 5: Coupled cluster CC2 energy : -111.4825990605139623
Iter. 6: Coupled cluster CC2 energy : -111.4825992329386111
Iter. 7: Coupled cluster CC2 energy : -111.4825992188704618
Iter. 8: Coupled cluster CC2 energy : -111.4825992170908933
CC2 energy converged to within 0.10D-07 is -111.482599217091
Final 2-norm of the CC vector function: 3.75722494D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.2602137600
Total MP2 energy: -111.4816977021
Total CC2 energy: -111.4825992171
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5627089839 15.3120903598
2 0.7727982626 21.0289104407
3 0.8101024333 22.0440085621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.919890233174172
@@ 1 2 -110.709800954478808
@@ 1 3 -110.672496783786286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4168 %
Double Excitation Contribution : 2.5832 %
||T1||/||T2|| : 6.1410
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 | | 0.983603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.035373 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.085258 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.044764 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.057430 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.057430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.032144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1742 %
Double Excitation Contribution : 1.8258 %
||T1||/||T2|| : 7.3328
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 | | -0.483363 |
| 1 1 | 2 3 | 24 | | 0.843489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.029749 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.046595 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.030079 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1572 %
Double Excitation Contribution : 2.8428 %
||T1||/||T2|| : 5.8461
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 | | 0.830006 |
| 1 1 | 2 3 | 24 | | 0.485437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.052235 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.051540 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.042497 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.051540 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.042497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5389908945 14.6666883164
2 0.6443970381 17.5349353862
3 0.7537586085 20.5108150987
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.943608322574349
@@ 1 2 -110.838202179040394
@@ 1 3 -110.728840608544999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3276 %
Double Excitation Contribution (+/-): 0.1616 % / 0.5108 %
||T1||/||T2|| : 12.1542
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 | | 0.992288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032368 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.022982 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.020270 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.028157 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.020270 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.028157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7775 %
Double Excitation Contribution (+/-): 0.0548 % / 0.1677 %
||T1||/||T2|| : 21.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.011993 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.010180 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.010656 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.010656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199777
Printed all double excitations greater than 0.009435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0808 %
Double Excitation Contribution (+/-): 0.3244 % / 0.5948 %
||T1||/||T2|| : 10.3824
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 | | 0.936203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.021866 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.024867 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026990 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.019752 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.022917 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.024867 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026990 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.019752 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.022917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019175
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4893504271 13.3159024840
2 0.7187561321 19.5583492651
3 0.7933861743 21.5891360168
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.993248790031714
@@ 2 2 -110.763843084944853
@@ 2 3 -110.689213042753366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5379 %
Double Excitation Contribution : 2.4621 %
||T1||/||T2|| : 6.2941
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 | | 0.981637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.042150 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.085130 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.047029 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.042343 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.041165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5912 %
Double Excitation Contribution : 3.4088 %
||T1||/||T2|| : 5.3232
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 | | 0.964048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052860 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043063 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067438 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047165 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.080523 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.048196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution : 1.6088 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.981477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.051109 |
| 2 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.025829 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.028611 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.027554 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.029143 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.030865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4040528815 10.9948381999
2 0.6897699352 18.7695947242
3 0.7360474958 20.0288712043
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.078546335581521
@@ 2 2 -110.792829281853983
@@ 2 3 -110.746551721314958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5996 %
Double Excitation Contribution (+/-): 0.0848 % / 0.3156 %
||T1||/||T2|| : 15.7718
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 | | 0.974179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023953 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.015529 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017706 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (+) 470 | 0.013315 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.3380 % / 0.7625 %
||T1||/||T2|| : 9.4798
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 | | 0.960930 |
| 2 1 | 2 2 | 7 | | -0.205153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028093 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026676 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032389 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.021207 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022804 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028617 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.023869 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.022518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6240 %
Double Excitation Contribution (+/-): 0.0967 % / 0.2792 %
||T1||/||T2|| : 16.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.964825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.012735 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.012283 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.012907 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014938 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015201 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.012723 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.015953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012263
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4893504271 13.3159024840
2 0.7187561321 19.5583492651
3 0.7933861743 21.5891360168
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.993248790031714
@@ 3 2 -110.763843084944853
@@ 3 3 -110.689213042753380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5379 %
Double Excitation Contribution : 2.4621 %
||T1||/||T2|| : 6.2941
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 | | 0.981637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.042150 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.085130 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.047029 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041165 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.042343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5912 %
Double Excitation Contribution : 3.4088 %
||T1||/||T2|| : 5.3232
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 | | 0.964048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052860 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043063 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080523 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048196 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067438 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution : 1.6088 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.981477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.051109 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.027554 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.025829 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.028611 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.029143 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.030865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4040528815 10.9948381999
2 0.6897699352 18.7695947242
3 0.7360474958 20.0288712043
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.078546335581521
@@ 3 2 -110.792829281853969
@@ 3 3 -110.746551721314972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5996 %
Double Excitation Contribution (+/-): 0.0848 % / 0.3156 %
||T1||/||T2|| : 15.7718
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 | | 0.974179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023953 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.015529 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018627 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.017706 |
| 4 2 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.013315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.3380 % / 0.7625 %
||T1||/||T2|| : 9.4798
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 | | 0.960930 |
| 3 1 | 2 2 | 7 | | -0.205153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028093 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028617 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.023869 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022518 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.032389 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.022804 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026676 |
| 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.021207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6240 %
Double Excitation Contribution (+/-): 0.0967 % / 0.2792 %
||T1||/||T2|| : 16.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.964825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.012283 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.012735 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.012907 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.014938 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015201 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.012723 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.015953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012263
*******************************************************************************
--------------------------
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.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8535174444 23.2253911089
2 0.8560129434 23.2932970917
3 1.1578321384 31.5062151681
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.629081772710961
@@ 4 2 -110.626586273687053
@@ 4 3 -110.324767078710252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6689 %
Double Excitation Contribution : 2.3311 %
||T1||/||T2|| : 6.4729
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 | | 0.681607 |
| 3 2 | 1 1 | 7 | | -0.681607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.035174 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.032204 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.032204 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.035174 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.035174 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.035174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197655
Printed all double excitations greater than 0.030536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2768 %
Double Excitation Contribution : 2.7232 %
||T1||/||T2|| : 5.9768
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 | | 0.683857 |
| 3 2 | 1 1 | 7 | | 0.683857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.044574 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041081 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.037618 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.037618 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6419 %
Double Excitation Contribution : 2.3581 %
||T1||/||T2|| : 6.4348
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 | | 0.688964 |
| 3 2 | 2 1 | 8 | | 0.688964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007563 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 29 | 0.007563 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 31 | -0.006947 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | 35 | -0.018398 |
| 3 2 1 1 | 4 2 2 1 | 9 2 | 37 | 0.007138 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | 38 | 0.007630 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | 39 | -0.011127 |
| 3 2 1 1 | 2 2 3 1 | 12 2 | 40 | 0.007575 |
| 3 2 1 1 | 3 2 3 1 | 13 2 | 41 | 0.007862 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 58 | -0.006947 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 147 | 0.006884 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | 170 | -0.018398 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 174 | 0.006884 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 175 | -0.014983 |
| 3 2 1 1 | 2 4 1 2 | 2 9 | 226 | 0.007138 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | 254 | 0.007630 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | 282 | -0.011127 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.007961 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.017574 |
| 3 2 1 1 | 2 2 1 3 | 2 12 | 310 | 0.007575 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.017574 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.024355 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | 321 | 0.009387 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | 338 | 0.007862 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | 348 | 0.009387 |
| 4 2 2 1 | 1 2 1 2 | 16 7 | 184 | -0.008880 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | 296 | -0.012698 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | 297 | -0.016681 |
| 4 2 2 1 | 2 3 1 3 | 17 13 | 353 | 0.006492 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | 47 | -0.015764 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | 51 | 0.011139 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | 55 | 0.011028 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | 56 | 0.009551 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | 298 | -0.007691 |
| 1 2 3 1 | 2 2 1 3 | 19 12 | 327 | -0.010031 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | 422 | 0.011028 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | 450 | 0.009551 |
| 3 1 1 2 | 2 3 2 1 | 7 18 | 483 | -0.008880 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | 487 | -0.012698 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | 515 | -0.016681 |
| 3 1 1 2 | 3 4 3 1 | 13 19 | 517 | 0.006492 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | 543 | -0.007691 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | 562 | 0.015764 |
| 3 1 1 2 | 2 6 3 1 | 12 21 | 572 | 0.010031 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | 674 | -0.011139 |
| 4 1 2 2 | 2 1 1 1 | 17 16 | 437 | 0.006831 |
| 4 1 2 2 | 1 3 1 1 | 16 18 | 492 | 0.009808 |
| 1 1 3 2 | 10 4 1 1 | 27 19 | 531 | 0.006831 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.014251 |
| 4 1 1 1 | 1 8 3 2 | 5 19 | 1077 | 0.008453 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | 1078 | -0.007380 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | 1089 | -0.008476 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | 1090 | -0.010145 |
| 4 1 1 1 | 1 9 3 2 | 5 20 | 1093 | 0.006465 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.008277 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | 1121 | -0.029140 |
| 4 1 1 1 | 1 11 2 2 | 3 22 | 1123 | -0.008300 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.025683 |
| 4 1 1 1 | 1 11 3 2 | 5 22 | 1125 | -0.006410 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | 1126 | -0.027512 |
| 4 1 1 1 | 1 2 1 3 | 1 24 | 1153 | 0.007301 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.010199 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.022065 |
| 4 1 1 1 | 1 11 1 3 | 1 33 | 1297 | 0.008453 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | 1298 | -0.007380 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | 1301 | -0.009162 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.022065 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.014865 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | 1082 | 0.009276 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | 1083 | -0.006699 |
| 3 1 2 1 | 1 9 1 2 | 7 20 | 1095 | 0.006237 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | -0.015702 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | 1098 | -0.008083 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.021849 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | 1111 | -0.008780 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | 1112 | 0.009652 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | 1127 | 0.008296 |
| 3 1 2 1 | 2 11 1 2 | 8 22 | 1128 | -0.007484 |
| 3 1 2 1 | 5 2 1 3 | 11 24 | 1163 | -0.013647 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | 0.008270 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.014865 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | 1304 | 0.008476 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | 1305 | -0.010145 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | -0.010199 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.008270 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | 1086 | -0.009162 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | 1102 | 0.009180 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.029958 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | 1152 | 0.009017 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | 1168 | -0.016651 |
| 2 1 3 1 | 1 10 1 3 | 12 32 | 1292 | 0.009276 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | 1293 | -0.006699 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.014251 |
| 2 1 3 1 | 1 11 1 3 | 12 33 | 1308 | -0.006465 |
| 2 1 3 1 | 3 11 1 3 | 14 33 | 1310 | 0.006237 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | -0.015702 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | 1313 | -0.008083 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.021849 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | 1317 | 0.009180 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.025683 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | 1378 | -0.016651 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.008277 |
| 3 2 2 2 | 1 2 1 1 | 7 35 | 1335 | -0.006410 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | 1336 | -0.027512 |
| 3 2 2 2 | 3 2 1 1 | 9 35 | 1337 | 0.008296 |
| 3 2 2 2 | 4 2 1 1 | 10 35 | 1338 | -0.007484 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.029958 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | 1367 | 0.009017 |
| 3 2 2 2 | 2 4 1 1 | 8 37 | 1368 | 0.007301 |
| 3 2 2 2 | 1 5 1 1 | 7 38 | 1383 | -0.013647 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | 1326 | 0.008780 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | 1327 | 0.009652 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | 1341 | -0.029140 |
| 2 2 3 2 | 4 2 1 1 | 15 35 | 1343 | -0.008300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.006142
*******************************************************************************
--------------------------
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 0.8272172982 22.5097277269
2 0.8524109850 23.1952828186
3 1.1290188963 30.7221669684
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.655381918872706
@@ 4 2 -110.630188232055630
@@ 4 3 -110.353580320757914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2985 %
Double Excitation Contribution (+/-): 0.1976 % / 0.5038 %
||T1||/||T2|| : 11.8980
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 | | 0.678723 |
| 3 2 | 1 1 | 7 | | 0.678723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 7 1 | (-) 7 | 0.006427 |
| 3 2 1 1 | 4 1 2 1 | 9 1 | (-) 9 | -0.003477 |
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | -0.003771 |
| 3 2 1 1 | 1 1 3 1 | 11 1 | (-) 11 | 0.004607 |
| 3 2 1 1 | 3 1 3 1 | 13 1 | (-) 13 | -0.003750 |
| 3 2 1 1 | 2 1 1 2 | 2 6 | (+) 142 | 0.003822 |
| 3 2 1 1 | 1 2 1 2 | 1 7 | (+) 169 | -0.003822 |
| 3 2 1 1 | 1 2 1 2 | 1 7 | (-) 169 | -0.006427 |
| 3 2 1 1 | 1 4 1 2 | 1 9 | (-) 225 | 0.003477 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | 0.003771 |
| 3 2 1 1 | 1 1 1 3 | 1 11 | (-) 281 | -0.004607 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.004649 |
| 3 2 1 1 | 3 1 3 3 | 13 11 | (-) 293 | -0.003608 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.004649 |
| 3 2 1 1 | 1 3 1 3 | 1 13 | (-) 337 | 0.003750 |
| 3 2 1 1 | 1 3 3 3 | 11 13 | (-) 347 | 0.003608 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.004817 |
| 1 2 3 1 | 2 1 1 1 | 19 1 | (-) 19 | 0.006117 |
| 1 2 3 1 | 6 1 1 1 | 23 1 | (-) 23 | -0.004380 |
| 1 2 3 1 | 10 1 1 1 | 27 1 | (+) 27 | 0.004487 |
| 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | -0.007219 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005831 |
| 1 2 3 1 | 3 1 1 3 | 20 11 | (-) 300 | -0.003436 |
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.006931 |
| 3 1 1 2 | 1 1 1 1 | 1 16 | (+) 421 | 0.004487 |
| 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | 0.007219 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.006931 |
| 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | 0.005831 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.004817 |
| 3 1 1 2 | 1 6 1 1 | 1 21 | (-) 561 | 0.006117 |
| 3 1 1 2 | 1 7 3 1 | 11 22 | (-) 599 | 0.003436 |
| 3 1 1 2 | 1 10 1 1 | 1 25 | (-) 673 | -0.004380 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | -0.004719 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | 0.005257 |
| 4 1 1 1 | 1 6 3 2 | 5 17 | (+) 1045 | -0.003852 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | 0.003475 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.003800 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | 0.003800 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.016081 |
| 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.003565 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.013658 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.004087 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | 0.005317 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.008469 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.008378 |
| 4 1 1 1 | 2 9 3 3 | 6 31 | (+) 1270 | -0.005095 |
| 4 1 1 1 | 2 9 3 3 | 6 31 | (-) 1270 | 0.005352 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | -0.009527 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.015376 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.004798 |
| 4 1 1 1 | 2 10 2 3 | 4 32 | (+) 1284 | 0.006242 |
| 4 1 1 1 | 2 10 2 3 | 4 32 | (-) 1284 | -0.006949 |
| 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.004333 |
| 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.003565 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.013658 |
| 4 1 1 1 | 2 11 2 3 | 4 33 | (-) 1300 | 0.003606 |
| 3 1 2 1 | 1 6 1 2 | 7 17 | (+) 1047 | -0.005301 |
| 3 1 2 1 | 1 6 1 2 | 7 17 | (-) 1047 | 0.005086 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.007794 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.005878 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | -0.009527 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.015376 |
| 3 1 2 1 | 2 8 1 2 | 8 19 | (-) 1080 | 0.003606 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.014323 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.003454 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.012753 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.011659 |
| 3 1 2 1 | 4 5 1 3 | 10 27 | (-) 1210 | 0.003972 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | -0.004719 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | 0.005257 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.009763 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.011612 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | 0.003800 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.014323 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.008469 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.008378 |
| 2 1 3 1 | 4 6 1 2 | 15 17 | (+) 1055 | -0.005095 |
| 2 1 3 1 | 4 6 1 2 | 15 17 | (-) 1055 | 0.005352 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.009763 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.011612 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | 0.004798 |
| 2 1 3 1 | 2 7 1 2 | 13 18 | (+) 1069 | 0.006242 |
| 2 1 3 1 | 2 7 1 2 | 13 18 | (-) 1069 | -0.006949 |
| 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.004333 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.005582 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | (+) 1152 | -0.004359 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.005275 |
| 2 1 3 1 | 4 2 1 3 | 15 24 | (-) 1167 | -0.003386 |
| 2 1 3 1 | 1 5 1 3 | 12 27 | (-) 1212 | -0.004084 |
| 2 1 3 1 | 1 8 1 3 | 12 30 | (+) 1260 | -0.003852 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.003475 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | -0.003800 |
| 2 1 3 1 | 3 8 1 3 | 14 30 | (+) 1262 | -0.005301 |
| 2 1 3 1 | 3 8 1 3 | 14 30 | (-) 1262 | 0.005086 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.007794 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.005878 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.011659 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.016081 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.003454 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.012753 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (-) 1377 | -0.003386 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | (+) 1367 | -0.004359 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.005275 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.004087 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | 0.005317 |
| 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.005582 |
| 2 3 3 3 | 1 2 1 1 | 12 40 | (-) 1420 | 0.003972 |
| 2 3 3 3 | 3 2 1 1 | 14 40 | (-) 1422 | -0.004084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1249 %
Double Excitation Contribution (+/-): 0.2282 % / 0.6468 %
||T1||/||T2|| : 10.6430
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 | | -0.686256 |
| 3 2 | 1 1 | 7 | | 0.686256 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.022029 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.019442 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.019442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3399 %
Double Excitation Contribution (+/-): 0.1438 % / 0.5163 %
||T1||/||T2|| : 12.2676
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 | | 0.685465 |
| 3 2 | 2 1 | 8 | | 0.685465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | 0.003572 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | 0.004016 |
| 3 2 1 1 | 4 2 2 1 | 9 2 | (-) 37 | -0.003434 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | -0.003771 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005887 |
| 3 2 1 1 | 3 2 3 1 | 13 2 | (-) 41 | -0.003791 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | -0.003572 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | 0.005051 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | -0.004016 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | -0.005051 |
| 3 2 1 1 | 2 4 1 2 | 2 9 | (-) 226 | 0.003434 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | 0.003771 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.004963 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005887 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.011272 |
| 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.004963 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.011272 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 321 | -0.003888 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | (-) 338 | 0.003791 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 348 | 0.003888 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.007227 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | -0.007495 |
| 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | 0.006450 |
| 4 2 2 1 | 2 3 1 3 | 17 13 | (-) 353 | 0.003307 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | 0.005478 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | -0.004735 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | 0.004179 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | -0.007593 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | -0.005498 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | -0.004099 |
| 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.004296 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | 0.004179 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | 0.007593 |
| 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.004296 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | 0.005498 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.007227 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | 0.007495 |
| 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | -0.006450 |
| 3 1 1 2 | 3 4 3 1 | 13 19 | (-) 517 | -0.003307 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | 0.004099 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | 0.005478 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | -0.004735 |
| 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | 0.004747 |
| 4 1 2 2 | 2 6 1 1 | 17 21 | (+) 577 | 0.003784 |
| 4 1 2 2 | 2 6 1 1 | 17 21 | (-) 577 | 0.003356 |
| 1 1 3 2 | 2 4 1 1 | 19 19 | (-) 523 | 0.003356 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.007059 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.005358 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | 0.003573 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | 0.004175 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | -0.004193 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | 0.005010 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.003967 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | 0.012928 |
| 4 1 1 1 | 1 11 2 2 | 3 22 | (-) 1123 | 0.003628 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.012082 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | -0.005545 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | 0.012115 |
| 4 1 1 1 | 1 2 1 3 | 1 24 | (-) 1153 | -0.003472 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.006015 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.005761 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.012159 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.005358 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | 0.004548 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.006952 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.012159 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.007260 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.007877 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.007223 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.004902 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | -0.003312 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | 0.007760 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | 0.003977 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | 0.009167 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | -0.010782 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.004293 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | 0.003594 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | -0.004759 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | (+) 1127 | 0.003379 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | (-) 1127 | -0.003824 |
| 3 1 2 1 | 5 2 1 3 | 11 24 | (-) 1163 | 0.003371 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.004500 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.005053 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.007260 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | -0.003573 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | -0.004175 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | -0.004193 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | 0.005010 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.006015 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.005761 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.004500 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.005053 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | 0.004548 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | -0.004520 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.014156 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | -0.003971 |
| 2 1 3 1 | 4 2 1 3 | 15 24 | (-) 1167 | -0.003516 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | 0.004821 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.006952 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.004902 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.007059 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | -0.003312 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | 0.007760 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | 0.003977 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | 0.009167 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | -0.010782 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | -0.004520 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.007877 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.012082 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.007223 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (-) 1377 | -0.003516 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | 0.005545 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | 0.004821 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.003967 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | 0.012115 |
| 3 2 2 2 | 3 2 1 1 | 9 35 | (-) 1337 | -0.003824 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.014156 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | -0.003971 |
| 3 2 2 2 | 2 4 1 1 | 8 37 | (-) 1368 | -0.003472 |
| 3 2 2 2 | 1 5 1 1 | 7 38 | (-) 1383 | 0.003371 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | -0.004293 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | 0.003594 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | -0.004759 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | 0.012928 |
| 2 2 3 2 | 4 2 1 1 | 15 35 | (-) 1343 | 0.003628 |
| 2 3 3 3 | 2 2 1 1 | 13 40 | (+) 1421 | -0.003379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003250
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 : -111.4825992170908933
Iter. 1: Coupled cluster CCSD energy : -111.4926955844483132
Iter. 2: Coupled cluster CCSD energy : -111.4963068539657769
Iter. 3: Coupled cluster CCSD energy : -111.4962879015619706
Iter. 4: Coupled cluster CCSD energy : -111.4963007190844593
Iter. 5: Coupled cluster CCSD energy : -111.4963013891477743
Iter. 6: Coupled cluster CCSD energy : -111.4963011160719617
Iter. 7: Coupled cluster CCSD energy : -111.4963012502370674
Iter. 8: Coupled cluster CCSD energy : -111.4963012399040281
Iter. 9: Coupled cluster CCSD energy : -111.4963012381308118
CCSD energy converged to within 0.10D-07 is -111.496301238131
Final 2-norm of the CC vector function: 1.37227425D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.4825992171
Total CCSD energy: -111.4963012381
+--------------------------------------------+
! 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 0.5579040254 15.1813407875
2 0.7683276512 20.9072589156
3 0.8085092661 22.0006562760
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.938397212727651
@@ 1 2 -110.727973586942667
@@ 1 3 -110.687791972072247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8521 %
Double Excitation Contribution : 4.1479 %
||T1||/||T2|| : 4.8072
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 | | 0.975582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.111780 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058548 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.069073 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.069073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9270 %
Double Excitation Contribution : 3.0730 %
||T1||/||T2|| : 5.6161
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 | | -0.428385 |
| 1 1 | 2 3 | 24 | | 0.865981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.076267 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.036595 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.036595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2661 %
Double Excitation Contribution : 3.7339 %
||T1||/||T2|| : 5.0776
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 | | 0.849520 |
| 1 1 | 2 3 | 24 | | 0.426965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.055545 |
| 1 1 1 1 | 6 1 2 2 | 17 12 | 148 | 0.038880 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.043742 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.039784 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.049522 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.042783 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.049522 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.042783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038646
--------------------------
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 0.5358150124 14.5802681670
2 0.6454356080 17.5631963108
3 0.7525923462 20.4790794849
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.960486225764299
@@ 1 2 -110.850865630179413
@@ 1 3 -110.743708891967060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.1611 % / 0.8492 %
||T1||/||T2|| : 9.8983
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 | | 0.990709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.044579 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.027494 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.034891 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.034891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6012 %
Double Excitation Contribution (+/-): 0.0651 % / 0.3337 %
||T1||/||T2|| : 15.8030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014752 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015485 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.013964 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.013964 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.013546 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.013258 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012750 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.013546 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.013258 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9636 %
Double Excitation Contribution (+/-): 0.3125 % / 0.7238 %
||T1||/||T2|| : 9.7720
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 | | 0.929864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.022841 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.022441 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.022473 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026955 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023423 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.022473 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026955 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020360
*******************************************************************************
--------------------------
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 0.4832823941 13.1507829089
2 0.7204379176 19.6041129760
3 0.7895459146 21.4846372346
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.013018843990807
@@ 2 2 -110.775863320502836
@@ 2 3 -110.706755323493297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6917 %
Double Excitation Contribution : 4.3083 %
||T1||/||T2|| : 4.7129
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 | | 0.972543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049876 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122637 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.061573 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.044543 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.051923 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9545 %
Double Excitation Contribution : 4.0455 %
||T1||/||T2|| : 4.8702
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 | | 0.959566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052533 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046132 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.042428 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.065519 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045640 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.085468 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7163 %
Double Excitation Contribution : 3.2837 %
||T1||/||T2|| : 5.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.972887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.090140 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.040036 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.040261 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.038580 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.043426 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.043113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036242
*******************************************************************************
--------------------------
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 0.4035351317 10.9807495110
2 0.6907517228 18.7963105217
3 0.7329856382 19.9455538206
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.092766106427490
@@ 2 2 -110.805549515370345
@@ 2 3 -110.763315599961885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.0852 % / 0.5492 %
||T1||/||T2|| : 12.5148
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 | | 0.973936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.035684 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021248 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021365 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2973 % / 0.9140 %
||T1||/||T2|| : 9.0309
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 | | 0.957848 |
| 2 1 | 2 2 | 7 | | -0.212953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028702 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023280 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.023741 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032662 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022637 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.025989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2662 %
Double Excitation Contribution (+/-): 0.1226 % / 0.6112 %
||T1||/||T2|| : 11.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.964640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.018695 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.018007 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024678 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024389 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.023048 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.022937 |
| 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017133
*******************************************************************************
--------------------------
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 0.4832823941 13.1507829089
2 0.7204379176 19.6041129760
3 0.7895459146 21.4846372346
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.013018843990807
@@ 3 2 -110.775863320502836
@@ 3 3 -110.706755323493297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6917 %
Double Excitation Contribution : 4.3083 %
||T1||/||T2|| : 4.7129
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 | | 0.972543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.049876 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122637 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.061573 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049177 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.044543 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.051923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9545 %
Double Excitation Contribution : 4.0455 %
||T1||/||T2|| : 4.8702
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 | | 0.959566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.052533 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046132 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.042428 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085468 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049121 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.065519 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.045640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7163 %
Double Excitation Contribution : 3.2837 %
||T1||/||T2|| : 5.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.972887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.090140 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.040261 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.040036 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.038580 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.043426 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.043113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036242
*******************************************************************************
--------------------------
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 0.4035351317 10.9807495110
2 0.6907517228 18.7963105217
3 0.7329856382 19.9455538206
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.092766106427490
@@ 3 2 -110.805549515370345
@@ 3 3 -110.763315599961885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.0852 % / 0.5492 %
||T1||/||T2|| : 12.5148
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 | | 0.973936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.035684 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021248 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024057 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2973 % / 0.9140 %
||T1||/||T2|| : 9.0309
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 | | 0.957848 |
| 3 1 | 2 2 | 7 | | -0.212953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.028702 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023280 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025989 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.032662 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.022637 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.023741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2662 %
Double Excitation Contribution (+/-): 0.1226 % / 0.6112 %
||T1||/||T2|| : 11.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.964640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.018007 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.018695 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.024678 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024389 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.023048 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.022937 |
| 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017133
*******************************************************************************
--------------------------
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 0.8469774566 23.0474289875
2 0.8503627047 23.1395462760
3 1.1229015638 30.5557058819
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.649323781576840
@@ 4 2 -110.645938533408156
@@ 4 3 -110.373399674353990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7356 %
Double Excitation Contribution : 6.2644 %
||T1||/||T2|| : 3.8682
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 | | 0.670228 |
| 3 2 | 1 1 | 7 | | 0.670228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.146572 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.058739 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.058739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193634
Printed all double excitations greater than 0.050058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7675 %
Double Excitation Contribution : 3.2325 %
||T1||/||T2|| : 5.4713
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 | | 0.678474 |
| 3 2 | 1 1 | 7 | | -0.678474 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.036351 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.042789 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.042789 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.036351 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.036351 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.036351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4739 %
Double Excitation Contribution : 89.5261 %
||T1||/||T2|| : 0.3420
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 | | 0.129821 |
| 2 3 | 2 1 | 13 | | 0.090398 |
| 3 2 | 1 1 | 7 | | 0.129821 |
| 3 2 | 2 1 | 8 | | 0.090398 |
| 4 1 | 1 3 | 5 | | -0.232245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.850233 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.245901 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.245901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.064727
Printed all double excitations greater than 0.189236
*******************************************************************************
--------------------------
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 0.8241350933 22.4258566634
2 0.8418005811 22.9065590402
3 1.1050733239 30.0705747971
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.672166144877366
@@ 4 2 -110.654500657042064
@@ 4 3 -110.391227914222000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1042 %
Double Excitation Contribution (+/-): 0.1901 % / 0.7057 %
||T1||/||T2|| : 10.5183
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 | | 0.678029 |
| 3 2 | 1 1 | 7 | | 0.678029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.020826 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.020826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0141 %
Double Excitation Contribution (+/-): 0.2230 % / 1.7629 %
||T1||/||T2|| : 7.0254
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 | | -0.681424 |
| 3 2 | 1 1 | 7 | | 0.681424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.082967 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.031496 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.031496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9376 %
Double Excitation Contribution (+/-): 0.6284 % / 87.4341 %
||T1||/||T2|| : 0.3682
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 | | -0.230310 |
| 3 2 | 1 1 | 7 | | 0.230310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.859248 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.213301 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.213301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.069102
Printed all double excitations greater than 0.187683
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 : -111.4963012381308118
Iter. 1: Coupled cluster CC3 energy : -111.5002225498338220
Iter. 2: Coupled cluster CC3 energy : -111.5003490466781528
Iter. 3: Coupled cluster CC3 energy : -111.5004403328927935
Iter. 4: Coupled cluster CC3 energy : -111.5004471496387595
Iter. 5: Coupled cluster CC3 energy : -111.5004460099258665
Iter. 6: Coupled cluster CC3 energy : -111.5004460339893910
Iter. 7: Coupled cluster CC3 energy : -111.5004460464890172
Iter. 8: Coupled cluster CC3 energy : -111.5004460465684275
CC3 energy converged to within 0.10D-07 is -111.500446046568
Final 2-norm of the CC vector function: 2.08575614D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.4963012381
Total CC3 energy: -111.5004460466
+--------------------------------------------+
! 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= 0.808509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5579859744 15.1835707337
2 0.7674532329 20.8834647845
3 0.8094152309 22.0253088338
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.942460072148378
@@ 1 2 -110.732992813635150
@@ 1 3 -110.691030815653363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2751 %
Double Excitation Contribution : 4.7249 %
||T1||/||T2|| : 4.4905
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 | | 0.972631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043966 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118889 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060365 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.074100 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.074100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5524 %
Double Excitation Contribution : 3.4476 %
||T1||/||T2|| : 5.2920
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 | | -0.399663 |
| 1 1 | 2 3 | 24 | | 0.878221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.078809 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.042927 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.042927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4212 %
Double Excitation Contribution : 4.5788 %
||T1||/||T2|| : 4.5650
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 | | 0.852527 |
| 1 1 | 2 3 | 24 | | 0.406552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065183 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.052242 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.059091 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.046202 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.059091 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.046202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
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= 0.809415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557986 15.183570
2 0.767453 20.883461
3 0.809416 22.025341
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.691029639306194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2751 %
Double Excitation Contribution : 4.7249 %
||T1||/||T2|| : 4.4905
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 | | 0.972631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043966 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118889 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060365 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.074100 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.074100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5524 %
Double Excitation Contribution : 3.4476 %
||T1||/||T2|| : 5.2920
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 | | -0.399650 |
| 1 1 | 2 3 | 24 | | 0.878227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.078809 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.042927 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.042927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4211 %
Double Excitation Contribution : 4.5789 %
||T1||/||T2|| : 4.5650
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 | | 0.852532 |
| 1 1 | 2 3 | 24 | | 0.406541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065183 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.052242 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.059091 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.046202 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.059091 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.046202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042797
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= 0.767453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558001 15.183973
2 0.767473 20.884009
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.732972828229904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2818 %
Double Excitation Contribution : 4.7182 %
||T1||/||T2|| : 4.4938
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 | | 0.972665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043879 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118793 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060353 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.074046 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.074046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5567 %
Double Excitation Contribution : 3.4433 %
||T1||/||T2|| : 5.2955
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 | | -0.399728 |
| 1 1 | 2 3 | 24 | | 0.878217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.078788 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.042883 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.042883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037112
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558064 15.185703
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.942381715751424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3164 %
Double Excitation Contribution : 4.6836 %
||T1||/||T2|| : 4.5112
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 | | 0.972846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043425 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.118312 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.060270 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.073772 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.073772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043283
--------------------------
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= 0.752592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5361125353 14.5883641788
2 0.6457664999 17.5722003375
3 0.7547239572 20.5370835708
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.964333511234003
@@ 1 2 -110.854679546710770
@@ 1 3 -110.745722089405078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8601 %
Double Excitation Contribution (+/-): 0.1811 % / 0.9588 %
||T1||/||T2|| : 9.3125
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 | | 0.990052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047050 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029041 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021482 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037274 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021482 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5587 %
Double Excitation Contribution (+/-): 0.0725 % / 0.3688 %
||T1||/||T2|| : 15.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.987925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.015857 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015944 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.014704 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.014704 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.014371 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.014364 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.013542 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.014371 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.014364 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.013542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.3878 % / 0.8647 %
||T1||/||T2|| : 8.8792
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 | | 0.925335 |
| 2 2 | 1 1 | 34 | | -0.203189 |
| 3 3 | 1 1 | 39 | | -0.203189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023640 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.026087 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026392 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031211 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024795 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026392 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031211 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
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= 0.754724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536113 14.588387
2 0.645767 17.572205
3 0.754729 20.537209
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.745717468325395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8601 %
Double Excitation Contribution (+/-): 0.1811 % / 0.9588 %
||T1||/||T2|| : 9.3125
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 | | 0.990053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047050 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029041 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021482 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037274 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021482 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5587 %
Double Excitation Contribution (+/-): 0.0725 % / 0.3688 %
||T1||/||T2|| : 15.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.987925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.015857 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015944 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.014704 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.014704 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.014371 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.014364 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.013542 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.014371 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.014364 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.013542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.3878 % / 0.8647 %
||T1||/||T2|| : 8.8792
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 | | 0.925335 |
| 2 2 | 1 1 | 34 | | -0.203189 |
| 3 3 | 1 1 | 39 | | -0.203189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023640 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.026087 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.026392 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031211 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024795 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.026392 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031211 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
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= 0.645767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536139 14.589092
2 0.645778 17.572507
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.854668272498415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8633 %
Double Excitation Contribution (+/-): 0.1806 % / 0.9561 %
||T1||/||T2|| : 9.3262
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 | | 0.990069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046978 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.028997 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021442 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037215 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021442 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5596 %
Double Excitation Contribution (+/-): 0.0723 % / 0.3681 %
||T1||/||T2|| : 15.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.987929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.015826 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.015932 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.014689 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.014689 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.014355 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.014342 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.013529 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.014355 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.014342 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.013529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013272
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536174 14.590024
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.964272525922610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8672 %
Double Excitation Contribution (+/-): 0.1800 % / 0.9528 %
||T1||/||T2|| : 9.3422
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 | | 0.990090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046887 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.028948 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.021400 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.037148 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.021400 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.037148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021287
*******************************************************************************
--------------------------
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= 0.789546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4830086959 13.1433352006
2 0.7216215550 19.6363213863
3 0.7880163795 21.4430164661
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.017437350679117
@@ 2 2 -110.778824491605363
@@ 2 3 -110.712429667075128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2331 %
Double Excitation Contribution : 4.7669 %
||T1||/||T2|| : 4.4697
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 | | 0.970267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048412 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055487 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0128 %
Double Excitation Contribution : 4.9872 %
||T1||/||T2|| : 4.3648
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 | | 0.954693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077470 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049009 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098977 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2624 %
Double Excitation Contribution : 3.7376 %
||T1||/||T2|| : 5.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.970845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.042185 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.043763 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.046887 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.044316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038666
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= 0.788016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483009 13.143348
2 0.721620 19.636277
3 0.788018 21.443052
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.712428377855176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2331 %
Double Excitation Contribution : 4.7669 %
||T1||/||T2|| : 4.4697
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 | | 0.970267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048412 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055487 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0128 %
Double Excitation Contribution : 4.9872 %
||T1||/||T2|| : 4.3648
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 | | 0.954693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077470 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049009 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098976 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2624 %
Double Excitation Contribution : 3.7376 %
||T1||/||T2|| : 5.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.970845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.042185 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.043763 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.046887 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.044316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038666
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= 0.721620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483037 13.144105
2 0.721592 19.635524
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.778853795222702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2415 %
Double Excitation Contribution : 4.7585 %
||T1||/||T2|| : 4.4738
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 | | 0.970312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056720 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127947 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063328 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048369 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055424 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0335 %
Double Excitation Contribution : 4.9665 %
||T1||/||T2|| : 4.3744
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 | | 0.954806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061515 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047952 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050060 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077193 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048955 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098680 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194970
Printed all double excitations greater than 0.044571
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483123 13.146439
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.017323295943484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2716 %
Double Excitation Contribution : 4.7284 %
||T1||/||T2|| : 4.4887
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 | | 0.970467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056164 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127568 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063243 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.048172 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.055211 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043490
*******************************************************************************
--------------------------
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= 0.732986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4036968993 10.9851514322
2 0.6920334202 18.8311872821
3 0.7316648887 19.9096143995
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.096749147231691
@@ 2 2 -110.808412626408284
@@ 2 3 -110.768781157864126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6011 %
||T1||/||T2|| : 11.9640
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 | | 0.973564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022583 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1132 %
||T1||/||T2|| : 8.1592
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 | | 0.955930 |
| 2 1 | 2 2 | 7 | | -0.213352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028450 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038416 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1390 % / 0.6820 %
||T1||/||T2|| : 10.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.963712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020073 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019477 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.026513 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.026584 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.023634 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
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= 0.731665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403697 10.985153
2 0.692030 18.831108
3 0.731665 19.909631
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.768780566156806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6011 %
||T1||/||T2|| : 11.9640
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 | | 0.973564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022583 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1132 %
||T1||/||T2|| : 8.1592
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 | | 0.955930 |
| 2 1 | 2 2 | 7 | | -0.213352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028450 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038416 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1390 % / 0.6820 %
||T1||/||T2|| : 10.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.963712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020073 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019477 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.026513 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.026584 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.023634 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
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= 0.692030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403699 10.985197
2 0.692016 18.830715
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.808429972987568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6011 %
||T1||/||T2|| : 11.9640
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 | | 0.973564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022583 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5233 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1108 %
||T1||/||T2|| : 8.1683
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 | | 0.955962 |
| 2 1 | 2 2 | 7 | | -0.213313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033597 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028391 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038349 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024304
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403803 10.988040
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403803 10.988040
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.096642982948453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.0921 % / 0.5969 %
||T1||/||T2|| : 12.0058
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 | | 0.973605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.036930 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021860 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022481 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016601
*******************************************************************************
--------------------------
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= 0.789546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4830086959 13.1433352006
2 0.7216215550 19.6363213863
3 0.7880163795 21.4430164661
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.017437350679117
@@ 3 2 -110.778824491605363
@@ 3 3 -110.712429667075128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2331 %
Double Excitation Contribution : 4.7669 %
||T1||/||T2|| : 4.4697
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 | | 0.970267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052775 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048412 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0128 %
Double Excitation Contribution : 4.9872 %
||T1||/||T2|| : 4.3648
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 | | 0.954693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098977 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052451 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077470 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2624 %
Double Excitation Contribution : 3.7376 %
||T1||/||T2|| : 5.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.970845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.043763 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.042185 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.046887 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.044316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038666
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= 0.788016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483009 13.143348
2 0.721620 19.636277
3 0.788018 21.443052
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.712428377855176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2331 %
Double Excitation Contribution : 4.7669 %
||T1||/||T2|| : 4.4697
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 | | 0.970267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056861 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.128057 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063356 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052775 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048412 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0128 %
Double Excitation Contribution : 4.9872 %
||T1||/||T2|| : 4.3648
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 | | 0.954693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061743 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047972 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050235 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098976 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052451 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077470 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2624 %
Double Excitation Contribution : 3.7376 %
||T1||/||T2|| : 5.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.970845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.098992 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.043763 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.042185 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041409 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.046887 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.044316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038666
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= 0.721620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483037 13.144105
2 0.721592 19.635524
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.778853795222687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2415 %
Double Excitation Contribution : 4.7585 %
||T1||/||T2|| : 4.4738
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 | | 0.970312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056720 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127947 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063328 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052712 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048369 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0335 %
Double Excitation Contribution : 4.9665 %
||T1||/||T2|| : 4.3744
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 | | 0.954806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.061515 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.047952 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.050060 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098680 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052399 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077193 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.048955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194970
Printed all double excitations greater than 0.044571
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483123 13.146439
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.017323295943484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2716 %
Double Excitation Contribution : 4.7284 %
||T1||/||T2|| : 4.4887
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 | | 0.970467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056164 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127568 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063243 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052493 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.048172 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.055211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043490
*******************************************************************************
--------------------------
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= 0.732986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4036968993 10.9851514322
2 0.6920334202 18.8311872821
3 0.7316648887 19.9096143995
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.096749147231691
@@ 3 2 -110.808412626408284
@@ 3 3 -110.768781157864112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6011 %
||T1||/||T2|| : 11.9640
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 | | 0.973564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025610 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1132 %
||T1||/||T2|| : 8.1592
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 | | 0.955930 |
| 3 1 | 2 2 | 7 | | -0.213352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030564 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038416 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1390 % / 0.6820 %
||T1||/||T2|| : 10.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.963712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019477 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020073 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.026513 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.026584 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.023634 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
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= 0.731665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403697 10.985153
2 0.692030 18.831108
3 0.731665 19.909631
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.768780566156792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6011 %
||T1||/||T2|| : 11.9640
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 | | 0.973564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025610 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1132 %
||T1||/||T2|| : 8.1592
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 | | 0.955930 |
| 3 1 | 2 2 | 7 | | -0.213352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033662 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030564 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038416 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1390 % / 0.6820 %
||T1||/||T2|| : 10.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.963712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019477 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020073 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.026513 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.026584 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.023634 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
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= 0.692030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403699 10.985197
2 0.692016 18.830715
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.808429972987568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.0927 % / 0.6011 %
||T1||/||T2|| : 11.9640
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 | | 0.973564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.037066 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021904 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025610 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5233 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1108 %
||T1||/||T2|| : 8.1683
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 | | 0.955962 |
| 3 1 | 2 2 | 7 | | -0.213313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.033597 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030506 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038349 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024304
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403803 10.988040
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403803 10.988040
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.096642982948453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.0921 % / 0.5969 %
||T1||/||T2|| : 12.0058
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 | | 0.973605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.036930 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021860 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025494 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016601
*******************************************************************************
--------------------------
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= 1.122902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8440712906 22.9683481887
2 0.8502064746 23.1352950381
3 1.0543295135 28.6897654758
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.656374755981986
@@ 4 2 -110.650239571968342
@@ 4 3 -110.446116533067240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9880 %
Double Excitation Contribution : 9.0120 %
||T1||/||T2|| : 3.1775
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 | | 0.660101 |
| 3 2 | 1 1 | 7 | | 0.660101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.198753 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.070983 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.070983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190775
Printed all double excitations greater than 0.060040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1679 %
Double Excitation Contribution : 3.8321 %
||T1||/||T2|| : 5.0095
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 | | 0.676357 |
| 3 2 | 1 1 | 7 | | -0.676357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.041912 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.049280 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.049280 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.041912 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.041912 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2446 %
Double Excitation Contribution : 91.7554 %
||T1||/||T2|| : 0.2998
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 | | 0.159657 |
| 3 2 | 1 1 | 7 | | 0.159657 |
| 4 1 | 1 3 | 5 | | -0.174098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.878037 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.222924 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.222924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.057427
Printed all double excitations greater than 0.191578
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= 1.054330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844173 22.971108
2 0.850208 23.135334
3 1.055850 28.731145
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= 1.055850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844171 22.971064
2 0.850208 23.135348
3 1.055817 28.730254
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.444628590035663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0747 %
Double Excitation Contribution : 8.9253 %
||T1||/||T2|| : 3.1944
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 | | 0.660424 |
| 3 2 | 1 1 | 7 | | 0.660424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.197158 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.070671 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.070671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190866
Printed all double excitations greater than 0.059751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1819 %
Double Excitation Contribution : 3.8181 %
||T1||/||T2|| : 5.0191
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 | | 0.676416 |
| 3 2 | 1 1 | 7 | | -0.676416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.041780 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.049131 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.049131 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.041780 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.041780 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2019 %
Double Excitation Contribution : 91.7981 %
||T1||/||T2|| : 0.2989
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 | | 0.158417 |
| 3 2 | 1 1 | 7 | | 0.158417 |
| 4 1 | 1 3 | 5 | | -0.175177 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.877719 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.223815 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.223815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.057278
Printed all double excitations greater than 0.191623
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= 0.850208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844445 22.978509
2 0.850221 23.135702
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.650224612761917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3082 %
Double Excitation Contribution : 8.6918 %
||T1||/||T2|| : 3.2412
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 | | 0.661284 |
| 3 2 | 1 1 | 7 | | 0.661284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.192832 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.069806 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.069806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2214 %
Double Excitation Contribution : 3.7786 %
||T1||/||T2|| : 5.0462
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 | | 0.676562 |
| 3 2 | 1 1 | 7 | | -0.676562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.041419 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.048690 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.048690 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.041419 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.041419 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038877
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844450 22.978650
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.655996187761588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3082 %
Double Excitation Contribution : 8.6918 %
||T1||/||T2|| : 3.2412
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 | | 0.661284 |
| 3 2 | 1 1 | 7 | | 0.661284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.192832 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.069806 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.069806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
*******************************************************************************
--------------------------
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= 1.105073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8246354623 22.4394723992
2 0.8381151033 22.8062720875
3 1.0335324688 28.1238491007
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.675810584218951
@@ 4 2 -110.662330943288524
@@ 4 3 -110.466913577814395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9399 %
Double Excitation Contribution (+/-): 0.2284 % / 0.8317 %
||T1||/||T2|| : 9.6609
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 | | 0.677526 |
| 3 2 | 1 1 | 7 | | 0.677526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023886 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution (+/-): 0.2735 % / 2.7677 %
||T1||/||T2|| : 5.6465
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 | | -0.677657 |
| 3 2 | 1 1 | 7 | | 0.677657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.117756 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.039250 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.039250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2333 %
Double Excitation Contribution (+/-): 0.6640 % / 78.1026 %
||T1||/||T2|| : 0.5192
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 | | -0.313229 |
| 3 2 | 1 1 | 7 | | 0.313229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.822007 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.185577 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.185577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.092159
Printed all double excitations greater than 0.177501
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= 1.033532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824625 22.439180
2 0.838250 22.809954
3 1.035149 28.167835
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= 1.035149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824627 22.439232
2 0.838249 22.809924
3 1.035113 28.166868
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.465332663432463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9435 %
Double Excitation Contribution (+/-): 0.2275 % / 0.8290 %
||T1||/||T2|| : 9.6775
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 | | 0.677551 |
| 3 2 | 1 1 | 7 | | 0.677551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023830 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9954 %
Double Excitation Contribution (+/-): 0.2721 % / 2.7325 %
||T1||/||T2|| : 5.6817
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 | | -0.677788 |
| 3 2 | 1 1 | 7 | | 0.677788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.116625 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.039035 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.039035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9008 %
Double Excitation Contribution (+/-): 0.6645 % / 78.4347 %
||T1||/||T2|| : 0.5140
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 | | -0.310779 |
| 3 2 | 1 1 | 7 | | 0.310779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.823328 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.186726 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.186726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.091435
Printed all double excitations greater than 0.177875
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= 0.838249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824595 22.438384
2 0.838581 22.818959
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= 0.838581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824596 22.438394
2 0.838582 22.818964
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.661864519727018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9541 %
Double Excitation Contribution (+/-): 0.2250 % / 0.8210 %
||T1||/||T2|| : 9.7266
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 | | 0.677597 |
| 3 2 | 1 1 | 7 | | 0.677597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023623 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0850 %
Double Excitation Contribution (+/-): 0.2687 % / 2.6463 %
||T1||/||T2|| : 5.7710
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 | | -0.678098 |
| 3 2 | 1 1 | 7 | | 0.678098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.113805 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.038527 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.038527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824602 22.438567
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 -110.675843873475259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.2248 % / 0.8204 %
||T1||/||T2|| : 9.7305
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 | | 0.677597 |
| 3 2 | 1 1 | 7 | | 0.677597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.023612 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.023612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020446
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.2602137600
Total MP2 energy: -111.4816977021
Total CC2 energy: -111.4825992171
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5627090 | 15.31209 | 123500.346 | 97.42 |
| ^1A1 | 2 | 0.7727983 | 21.02891 | 169609.612 | 98.17 |
| ^1A1 | 3 | 0.8101024 | 22.04401 | 177796.931 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5389909 | 14.66669 | 118294.827 | 99.33 |
| ^3A1 | 2 | 0.6443970 | 17.53494 | 141428.801 | 99.78 |
| ^3A1 | 3 | 0.7537586 | 20.51082 | 165430.891 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4893504 | 13.31590 | 107400.004 | 97.54 |
| ^1B1 | 2 | 0.7187561 | 19.55835 | 157748.736 | 96.59 |
| ^1B1 | 3 | 0.7933862 | 21.58914 | 174128.137 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4040529 | 10.99484 | 88679.356 | 99.60 |
| ^3B1 | 2 | 0.6897699 | 18.76959 | 151387.001 | 98.90 |
| ^3B1 | 3 | 0.7360475 | 20.02887 | 161543.751 | 99.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4893504 | 13.31590 | 107400.004 | 97.54 |
| ^1B2 | 2 | 0.7187561 | 19.55835 | 157748.736 | 96.59 |
| ^1B2 | 3 | 0.7933862 | 21.58914 | 174128.137 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4040529 | 10.99484 | 88679.356 | 99.60 |
| ^3B2 | 2 | 0.6897699 | 18.76959 | 151387.001 | 98.90 |
| ^3B2 | 3 | 0.7360475 | 20.02887 | 161543.751 | 99.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8535174 | 23.22539 | 187325.425 | 97.67 |
| ^1A2 | 2 | 0.8560129 | 23.29330 | 187873.123 | 97.28 |
| ^1A2 | 3 | 1.1578321 | 31.50622 | 254114.779 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8272173 | 22.50973 | 181553.210 | 99.30 |
| ^3A2 | 2 | 0.8524110 | 23.19528 | 187082.585 | 99.12 |
| ^3A2 | 3 | 1.1290189 | 30.72217 | 247791.004 | 99.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.9198902332
2 ^1A1 -110.7098009545
3 ^1A1 -110.6724967838
1 ^3A1 -110.9436083226
2 ^3A1 -110.8382021790
3 ^3A1 -110.7288406085
1 ^1B1 -110.9932487900
2 ^1B1 -110.7638430849
3 ^1B1 -110.6892130428
1 ^3B1 -111.0785463356
2 ^3B1 -110.7928292819
3 ^3B1 -110.7465517213
1 ^1B2 -110.9932487900
2 ^1B2 -110.7638430849
3 ^1B2 -110.6892130428
1 ^3B2 -111.0785463356
2 ^3B2 -110.7928292819
3 ^3B2 -110.7465517213
1 ^1A2 -110.6290817727
2 ^1A2 -110.6265862737
3 ^1A2 -110.3247670787
1 ^3A2 -110.6553819189
2 ^3A2 -110.6301882321
3 ^3A2 -110.3535803208
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.4825992171
Total CCSD energy: -111.4963012381
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5579040 | 15.18134 | 122445.779 | 95.85 |
| ^1A1 | 2 | 0.7683277 | 20.90726 | 168628.426 | 96.93 |
| ^1A1 | 3 | 0.8085093 | 22.00066 | 177447.271 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5358150 | 14.58027 | 117597.801 | 98.99 |
| ^3A1 | 2 | 0.6454356 | 17.56320 | 141656.741 | 99.60 |
| ^3A1 | 3 | 0.7525923 | 20.47908 | 165174.926 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4832824 | 13.15078 | 106068.224 | 95.69 |
| ^1B1 | 2 | 0.7204379 | 19.60411 | 158117.845 | 95.95 |
| ^1B1 | 3 | 0.7895459 | 21.48464 | 173285.297 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4035351 | 10.98075 | 88565.723 | 99.37 |
| ^3B1 | 2 | 0.6907517 | 18.79631 | 151602.478 | 98.79 |
| ^3B1 | 3 | 0.7329856 | 19.94555 | 160871.751 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4832824 | 13.15078 | 106068.224 | 95.69 |
| ^1B2 | 2 | 0.7204379 | 19.60411 | 158117.845 | 95.95 |
| ^1B2 | 3 | 0.7895459 | 21.48464 | 173285.297 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4035351 | 10.98075 | 88565.723 | 99.37 |
| ^3B2 | 2 | 0.6907517 | 18.79631 | 151602.478 | 98.79 |
| ^3B2 | 3 | 0.7329856 | 19.94555 | 160871.751 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8469775 | 23.04743 | 185890.063 | 93.74 |
| ^1A2 | 2 | 0.8503627 | 23.13955 | 186633.039 | 96.77 |
| ^1A2 | 3 | 1.1229016 | 30.55571 | 246448.404 | 10.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8241351 | 22.42586 | 180876.744 | 99.10 |
| ^3A2 | 2 | 0.8418006 | 22.90656 | 184753.871 | 98.01 |
| ^3A2 | 3 | 1.1050733 | 30.07057 | 242535.558 | 11.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.9383972127
2 ^1A1 -110.7279735869
3 ^1A1 -110.6877919721
1 ^3A1 -110.9604862258
2 ^3A1 -110.8508656302
3 ^3A1 -110.7437088920
1 ^1B1 -111.0130188440
2 ^1B1 -110.7758633205
3 ^1B1 -110.7067553235
1 ^3B1 -111.0927661064
2 ^3B1 -110.8055495154
3 ^3B1 -110.7633156000
1 ^1B2 -111.0130188440
2 ^1B2 -110.7758633205
3 ^1B2 -110.7067553235
1 ^3B2 -111.0927661064
2 ^3B2 -110.8055495154
3 ^3B2 -110.7633156000
1 ^1A2 -110.6493237816
2 ^1A2 -110.6459385334
3 ^1A2 -110.3733996744
1 ^3A2 -110.6721661449
2 ^3A2 -110.6545006570
3 ^3A2 -110.3912279142
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.4963012381
Total CC3 energy: -111.5004460466
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5580643 | 15.18570 | 122480.962 | 95.32 |
| ^1A1 | 2 | 0.7674732 | 20.88401 | 168440.900 | 96.56 |
| ^1A1 | 3 | 0.8094164 | 22.02534 | 177646.366 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5361735 | 14.59002 | 117676.485 | 98.87 |
| ^3A1 | 2 | 0.6457778 | 17.57251 | 141731.838 | 99.56 |
| ^3A1 | 3 | 0.7547286 | 20.53721 | 165643.775 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4831228 | 13.14644 | 106033.187 | 95.27 |
| ^1B1 | 2 | 0.7215923 | 19.63552 | 158371.192 | 95.03 |
| ^1B1 | 3 | 0.7880177 | 21.44305 | 172949.886 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4038031 | 10.98804 | 88624.528 | 99.31 |
| ^3B1 | 2 | 0.6920161 | 18.83072 | 151879.971 | 98.52 |
| ^3B1 | 3 | 0.7316655 | 19.90963 | 160582.010 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4831228 | 13.14644 | 106033.187 | 95.27 |
| ^1B2 | 2 | 0.7215923 | 19.63552 | 158371.192 | 95.03 |
| ^1B2 | 3 | 0.7880177 | 21.44305 | 172949.886 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4038031 | 10.98804 | 88624.528 | 99.31 |
| ^3B2 | 2 | 0.6920161 | 18.83072 | 151879.971 | 98.52 |
| ^3B2 | 3 | 0.7316655 | 19.90963 | 160582.010 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8444499 | 22.97865 | 185335.320 | 91.31 |
| ^1A2 | 2 | 0.8502214 | 23.13570 | 186602.034 | 96.22 |
| ^1A2 | 3 | 1.0558175 | 28.73025 | 231725.145 | 8.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8246022 | 22.43857 | 180979.256 | 98.95 |
| ^3A2 | 2 | 0.8385815 | 22.81896 | 184047.370 | 97.08 |
| ^3A2 | 3 | 1.0351134 | 28.16687 | 227181.126 | 20.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.9423817158
2 ^1A1 -110.7329728282
3 ^1A1 -110.6910296393
1 ^3A1 -110.9642725259
2 ^3A1 -110.8546682725
3 ^3A1 -110.7457174683
1 ^1B1 -111.0173232959
2 ^1B1 -110.7788537952
3 ^1B1 -110.7124283779
1 ^3B1 -111.0966429829
2 ^3B1 -110.8084299730
3 ^3B1 -110.7687805662
1 ^1B2 -111.0173232959
2 ^1B2 -110.7788537952
3 ^1B2 -110.7124283779
1 ^3B2 -111.0966429829
2 ^3B2 -110.8084299730
3 ^3B2 -110.7687805662
1 ^1A2 -110.6559961878
2 ^1A2 -110.6502246128
3 ^1A2 -110.4446285900
1 ^3A2 -110.6758438735
2 ^3A2 -110.6618645197
3 ^3A2 -110.4653326634
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 618.274 92.099
Date and time (Linux) : Wed Oct 9 14:40:46 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 19 seconds
Total wall time used in DALTON: 1 minute 32 seconds
Date and time (Linux) : Wed Oct 9 14:40:46 2019
Host name : nazare079.cluster
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