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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 17:21:20 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/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
1 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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/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
----------------------------
3 : 0.00000000 0.00000000 -0.21352677 Isotope 1
1 : 0.00000000 0.00000000 1.48647323 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2135267696
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.713171 0.000000 1.000000 0.000000
IC 0.713171 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 708636.94 MHz ( 23.637584 cm-1)
@ Nuclear repulsion energy : 1.764705882353 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 0.84589292 2.15004521 7.17177885
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 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: 4 1 1 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
-2.536302 -0.541237 -0.158663 -0.067799
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:21 2019
Host name : nazare064.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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 -7.78898103622 5.59D-01 -7.79D+00 2 0 0 0
Virial theorem: -V/T = 1.891799
@ MULPOP Li 0.56; H -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.81650051452 1.49D-01 -2.75D-02 2 0 0 0
Virial theorem: -V/T = 1.919579
@ MULPOP Li -0.20; H 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.82038313754 4.38D-02 -3.88D-03 2 0 0 0
Virial theorem: -V/T = 1.925263
@ MULPOP Li -0.38; H 0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.82120679283 1.51D-02 -8.24D-04 2 0 0 0
Virial theorem: -V/T = 1.926428
@ MULPOP Li -0.40; H 0.40;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.82135429471 3.40D-03 -1.48D-04 2 0 0 0
Virial theorem: -V/T = 1.926743
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 6 -7.82136285223 4.28D-04 -8.56D-06 2 0 0 0
Virial theorem: -V/T = 1.926779
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 7 -7.82136295746 3.71D-05 -1.05D-07 2 0 0 0
Virial theorem: -V/T = 1.926795
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 8 -7.82136295793 5.17D-06 -4.66D-10 2 0 0 0
Virial theorem: -V/T = 1.926795
@ MULPOP Li -0.40; H 0.40;
-----------------------------------------------------------------------------
@ 9 -7.82136295793 6.90D-07 -7.09D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.821362957932 6.90D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.46046339 -0.31954213 0.00755213 0.09229975 0.14616620
0.34206361 0.37672762 0.66466912 0.89481646 1.55070806
2.69318404
2 B1 0.04622549 0.18245516 0.37223461 1.76125840
3 B2 0.04622549 0.18245516 0.37223461 1.76125840
4 A2 0.37672762
E(LUMO) : 0.00755213 au (symmetry 1)
- E(HOMO) : -0.31954213 au (symmetry 1)
------------------------------------------
gap : 0.32709426 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.821362957932
@ Nuclear repulsion: 1.764705882353
@ Electronic energy: -9.586068840285
@ Final gradient norm: 0.000000690298
Date and time (Linux) : Wed Oct 9 17:21:21 2019
Host name : nazare064.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 Li :s 0.9856 -0.0172 -0.0377 0.0562 -0.0871 0.0231 -0.0000
2 Li :s -0.0182 0.6505 0.0547 0.1709 -0.5993 0.0221 -0.0000
3 Li :s -0.0012 -0.0098 0.8948 -0.7565 1.4445 -0.2894 0.0000
4 Li :pz -0.0091 0.5104 -0.1350 0.4976 0.9639 0.2014 0.0000
5 Li :pz 0.0039 -0.0719 -0.5082 -1.0677 -0.4075 -0.1678 -0.0000
6 Li :dxx 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 -0.5000
7 Li :dyy 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 0.5000
8 Li :dzz 0.0020 0.0335 0.0047 0.0415 -0.1592 -0.4718 0.0000
9 H :s 0.0507 0.8554 -0.1650 0.1812 -0.0930 -0.2043 0.0000
10 H :s -0.0232 -0.5694 -0.0947 0.0699 -0.4547 0.2659 -0.0000
11 H :pz -0.0044 -0.0320 0.0176 -0.0166 0.0536 0.0237 -0.0000
Orbital 8 9 10 11
1 Li :s 0.3175 0.2983 -2.7089 5.0405
2 Li :s 2.1269 1.5053 -7.2153 11.4026
3 Li :s 0.5886 0.1812 0.8897 -1.1967
4 Li :pz -0.6261 0.0294 -2.8434 4.0285
5 Li :pz 0.2529 -0.2837 0.4181 -0.5890
6 Li :dxx -0.6813 -0.6852 0.9909 -1.5370
7 Li :dyy -0.6813 -0.6852 0.9909 -1.5370
8 Li :dzz -0.9697 -0.5848 0.0414 -0.5736
9 H :s 0.9797 -2.3449 0.5285 -0.3438
10 H :s -0.4853 3.0076 4.5227 -7.2112
11 H :pz 0.0183 0.1633 0.8258 0.8529
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0538 1.2764 0.1264 -0.4342
2 Li :px 0.9630 -0.8504 -0.0340 0.1831
3 Li :dxz -0.0528 -0.0905 1.0004 -0.3341
4 H :px 0.0145 -0.0006 -0.0184 1.1154
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0538 1.2764 0.1264 -0.4342
2 Li :py 0.9630 -0.8504 -0.0340 0.1831
3 Li :dyz -0.0528 -0.0905 1.0004 -0.3341
4 H :py 0.0145 -0.0006 -0.0184 1.1154
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:21 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4605
In total frozen-core per symmetry-class: 1 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 : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.8462740690091852
Iter. 1: Coupled cluster CC2 energy : -7.8462732654770004
Iter. 2: Coupled cluster CC2 energy : -7.8463296545613668
Iter. 3: Coupled cluster CC2 energy : -7.8463367841220029
Iter. 4: Coupled cluster CC2 energy : -7.8463355589653005
Iter. 5: Coupled cluster CC2 energy : -7.8463357902887045
Iter. 6: Coupled cluster CC2 energy : -7.8463358122676841
Iter. 7: Coupled cluster CC2 energy : -7.8463358147171620
CC2 energy converged to within 0.10D-07 is -7.846335814717
Final 2-norm of the CC vector function: 1.31415817D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8213629579
Total MP2 energy: -7.8462740690
Total CC2 energy: -7.8463358147
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1427823964 3.8853066469
2 0.2521095364 6.8602494580
3 0.2800845315 7.6214877977
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.703553418314455
@@ 1 2 -7.594226278315491
@@ 1 3 -7.566251283224393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7719 %
Double Excitation Contribution : 3.2281 %
||T1||/||T2|| : 5.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.912237 |
| 1 1 | 3 1 | 3 | | -0.327429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075434 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102315 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076279 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.057120 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.048347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.035934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9239 %
Double Excitation Contribution : 3.0761 %
||T1||/||T2|| : 5.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.965642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050202 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114519 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.035602 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054241 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.070491 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.052477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2093 %
Double Excitation Contribution : 3.7907 %
||T1||/||T2|| : 5.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.341919 |
| 1 1 | 3 1 | 3 | | 0.908120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042257 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.048053 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084132 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097998 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.076682 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.058811 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.056079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038940
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1226825753 3.3383626916
2 0.2220951641 6.0435168422
3 0.2794800111 7.6050379612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.723653239443601
@@ 1 2 -7.624240650593038
@@ 1 3 -7.566855803611181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5310 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4690 %
||T1||/||T2|| : 14.5683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.870244 |
| 1 1 | 2 1 | 2 | | -0.354580 |
| 1 1 | 3 1 | 3 | | -0.287191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033260 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034272 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027964 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3368 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6632 %
||T1||/||T2|| : 12.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.302381 |
| 1 1 | 2 1 | 2 | | 0.897710 |
| 1 1 | 3 1 | 3 | | -0.253456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052287 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016505 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026490 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.036741 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.028768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8939 %
||T1||/||T2|| : 10.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.361895 |
| 1 1 | 3 1 | 3 | | 0.912274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037949 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.032242 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.046946 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037565 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.031445 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.026080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018909
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855544201 5.0491926162
2 0.2887484858 7.8572459873
3 0.4582550303 12.4697536944
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.660781394652086
@@ 2 2 -7.557587328912109
@@ 2 3 -7.388080784463314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8215 %
Double Excitation Contribution : 4.1785 %
||T1||/||T2|| : 4.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.887906 |
| 2 1 | 2 1 | 2 | | 0.410410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086439 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.109087 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080562 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.068271 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.055532 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3954 %
Double Excitation Contribution : 3.6046 %
||T1||/||T2|| : 5.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.407206 |
| 2 1 | 2 1 | 2 | | 0.893234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.043730 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071711 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.041733 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067945 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.077741 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.081613 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.048528 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.056440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution : 2.9579 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.984436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.034608 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.051988 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084641 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.064125 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.077480 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.064996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034397
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585621678 4.3146960694
2 0.2719937707 7.4013269963
3 0.4152820100 11.3003983284
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.687773646908662
@@ 2 2 -7.574342044051042
@@ 2 3 -7.431053804760423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5171 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4829 %
||T1||/||T2|| : 14.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.793331 |
| 2 1 | 2 1 | 2 | | 0.573741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024167 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037035 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025837 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027143 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8514 %
||T1||/||T2|| : 10.7915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.592608 |
| 2 1 | 2 1 | 2 | | 0.783345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029788 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042496 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027890 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028610 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021823 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026277 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036245 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024292 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.023205 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.018994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5605 %
||T1||/||T2|| : 13.3196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.234807 |
| 2 1 | 3 1 | 3 | | 0.966415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017228 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016908 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031193 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037151 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030246 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.022922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014973
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855544201 5.0491926162
2 0.2887484858 7.8572459873
3 0.4582550303 12.4697536944
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.660781394652086
@@ 3 2 -7.557587328912107
@@ 3 3 -7.388080784463314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8215 %
Double Excitation Contribution : 4.1785 %
||T1||/||T2|| : 4.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.887906 |
| 3 1 | 2 1 | 2 | | 0.410410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086439 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.109087 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080562 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.068271 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.055532 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3954 %
Double Excitation Contribution : 3.6046 %
||T1||/||T2|| : 5.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.407206 |
| 3 1 | 2 1 | 2 | | 0.893234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.043730 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071711 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.041733 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067945 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.077741 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.081613 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.048528 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.056440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution : 2.9579 %
||T1||/||T2|| : 5.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.984436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.034608 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.051988 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084641 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.064125 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.077480 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.064996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034397
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585621678 4.3146960694
2 0.2719937707 7.4013269963
3 0.4152820100 11.3003983284
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.687773646908662
@@ 3 2 -7.574342044051042
@@ 3 3 -7.431053804760423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5171 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4829 %
||T1||/||T2|| : 14.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.793331 |
| 3 1 | 2 1 | 2 | | 0.573741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024167 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037035 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025837 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027143 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8514 %
||T1||/||T2|| : 10.7915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.592608 |
| 3 1 | 2 1 | 2 | | 0.783345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029788 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042496 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027890 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.028610 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021823 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026277 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036245 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024292 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.023205 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.018994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5605 %
||T1||/||T2|| : 13.3196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.234807 |
| 3 1 | 3 1 | 3 | | 0.966415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017228 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016908 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031193 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037151 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030246 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.022922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4413389169 12.0094428344
2 0.7321188125 19.9219662940
3 0.8677649162 23.6130845384
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.404996897825378
@@ 4 2 -7.114217002227103
@@ 4 3 -6.978570898525555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6160 %
Double Excitation Contribution : 4.3840 %
||T1||/||T2|| : 4.6701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045968 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.045070 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.045070 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.060088 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.076918 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.092291 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.091566 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.064267 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.057329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.195567
Printed all double excitations greater than 0.041876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1826 %
Double Excitation Contribution : 99.8174 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.042732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.042732
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4380240591 11.9192409666
2 0.7315352428 19.9060865560
3 0.8677673156 23.6131498300
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.408311755571146
@@ 4 2 -7.114800571879356
@@ 4 3 -6.978568499102729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4438 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5562 %
||T1||/||T2|| : 13.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997215 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029524 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041000 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033623 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.029286 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.027920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0023 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9977 %
||T1||/||T2|| : 0.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.004766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004766
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.8463358147171620
Iter. 1: Coupled cluster CCSD energy : -7.8530955156637505
Iter. 2: Coupled cluster CCSD energy : -7.8561452361883202
Iter. 3: Coupled cluster CCSD energy : -7.8562637505399566
Iter. 4: Coupled cluster CCSD energy : -7.8563168992290384
Iter. 5: Coupled cluster CCSD energy : -7.8563150774933401
Iter. 6: Coupled cluster CCSD energy : -7.8563154692809842
Iter. 7: Coupled cluster CCSD energy : -7.8563179189167176
Iter. 8: Coupled cluster CCSD energy : -7.8563182615903830
Iter. 9: Coupled cluster CCSD energy : -7.8563181381460021
Iter. 10: Coupled cluster CCSD energy : -7.8563180622986994
Iter. 11: Coupled cluster CCSD energy : -7.8563180554631016
CCSD energy converged to within 0.10D-07 is -7.856318055463
Final 2-norm of the CC vector function: 3.28359378D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8463358147
Total CCSD energy: -7.8563180555
+--------------------------------------------+
! 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: 75
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 0.1340592463 3.6479376572
2 0.2418544206 6.5811935626
3 0.2736084409 7.4452644091
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.722258809189549
@@ 1 2 -7.614463634833575
@@ 1 3 -7.582709614537112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4771 %
Double Excitation Contribution : 8.5229 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.884931 |
| 1 1 | 3 1 | 3 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0691 %
Double Excitation Contribution : 7.9309 %
||T1||/||T2|| : 3.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.934011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.341326 |
| 1 1 | 3 1 | 3 | | 0.880052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101165 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.061933 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145010 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.114407 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.101429 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.105932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057135
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1208586055 3.2887299502
2 0.2178018094 5.9266887183
3 0.2726842237 7.4201151782
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.735459449930153
@@ 1 2 -7.638516246021531
@@ 1 3 -7.583633831795430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2105 %
||T1||/||T2|| : 9.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878454 |
| 1 1 | 2 1 | 2 | | -0.323628 |
| 1 1 | 3 1 | 3 | | -0.294213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3115 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6885 %
||T1||/||T2|| : 7.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.250861 |
| 1 1 | 2 1 | 2 | | 0.910974 |
| 1 1 | 3 1 | 3 | | -0.246525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8088 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1912 %
||T1||/||T2|| : 6.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.361019 |
| 1 1 | 3 1 | 3 | | 0.903921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043567 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055754 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029814 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072434 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056625 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052928 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.052879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029606
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1760407261 4.7903118342
2 0.2811219765 7.6497181124
3 0.4471100563 12.1664835252
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.680277329373549
@@ 2 2 -7.575196078964667
@@ 2 3 -7.409207999195123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.857414 |
| 2 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.412636 |
| 2 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1171 %
Double Excitation Contribution : 8.8829 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.952973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059608
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1546214639 4.2074640603
2 0.2661523095 7.2423727531
3 0.4087897871 11.1237359573
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.701696591599744
@@ 2 2 -7.590165745929553
@@ 2 3 -7.447528268386484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800850 |
| 2 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567144 |
| 2 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1070 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8930 %
||T1||/||T2|| : 7.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.211023 |
| 2 1 | 3 1 | 3 | | 0.965281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027517
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1760407261 4.7903118342
2 0.2811219765 7.6497181124
3 0.4471100563 12.1664835252
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.680277329373549
@@ 3 2 -7.575196078964668
@@ 3 3 -7.409207999195122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.857414 |
| 3 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.412636 |
| 3 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1171 %
Double Excitation Contribution : 8.8829 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.952973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059608
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1546214639 4.2074640603
2 0.2661523095 7.2423727531
3 0.4087897871 11.1237359573
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.701696591599744
@@ 3 2 -7.590165745929554
@@ 3 3 -7.447528268386484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800850 |
| 3 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567144 |
| 3 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1070 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8930 %
||T1||/||T2|| : 7.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.211023 |
| 3 1 | 3 1 | 3 | | 0.965281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027517
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4270761124 11.6213321802
2 0.5850105962 15.9189480989
3 0.6933500475 18.8670145340
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.429241943107385
@@ 4 2 -7.271307459307556
@@ 4 3 -7.162968007981848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9141 %
Double Excitation Contribution : 12.0859 %
||T1||/||T2|| : 2.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.937625 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.937625
Printed all double excitations greater than 0.069529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2062 %
Double Excitation Contribution : 97.7938 %
||T1||/||T2|| : 0.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.148534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.148534
Printed all double excitations greater than 0.197781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.649112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263563 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.649113 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.263562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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 0.4291681171 11.6782585257
2 0.5636067086 15.3365186905
3 0.6983041965 19.0018237876
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.427149938340992
@@ 4 2 -7.292711346882364
@@ 4 3 -7.158013858918173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0530 %
||T1||/||T2|| : 6.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2564 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7436 %
||T1||/||T2|| : 0.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.050631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.647305 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.260270 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.647308 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.260265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.010126
Printed all double excitations greater than 0.199743
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.8563180554631016
Iter. 1: Coupled cluster CC3 energy : -7.8563180594067772
CC3 energy converged to within 0.10D-07 is -7.856318059407
Final 2-norm of the CC vector function: 1.42637895D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8563180555
Total CC3 energy: -7.8563180594
+--------------------------------------------+
! 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: 75
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= 0.273608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1340592482 3.6479377100
2 0.2418544157 6.5811934282
3 0.2736084433 7.4452644728
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.722258811192877
@@ 1 2 -7.614463643716651
@@ 1 3 -7.582709616141223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4771 %
Double Excitation Contribution : 8.5229 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.884931 |
| 1 1 | 3 1 | 3 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0691 %
Double Excitation Contribution : 7.9309 %
||T1||/||T2|| : 3.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.934011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.341326 |
| 1 1 | 3 1 | 3 | | 0.880052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101165 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.061933 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145010 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.114407 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.101429 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.105932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057135
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= 0.273608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134059 3.647938
2 0.241854 6.581193
3 0.273608 7.445264
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.582709616141222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4771 %
Double Excitation Contribution : 8.5229 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.884931 |
| 1 1 | 3 1 | 3 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0691 %
Double Excitation Contribution : 7.9309 %
||T1||/||T2|| : 3.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.934011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8391 %
Double Excitation Contribution : 8.1609 %
||T1||/||T2|| : 3.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.341326 |
| 1 1 | 3 1 | 3 | | 0.880052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101165 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.061933 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145010 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.114407 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.101429 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.105932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057135
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= 0.241854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134059 3.647938
2 0.241854 6.581193
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.614463643716652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4771 %
Double Excitation Contribution : 8.5229 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.884931 |
| 1 1 | 3 1 | 3 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0691 %
Double Excitation Contribution : 7.9309 %
||T1||/||T2|| : 3.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.934011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090638 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163277 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095385 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.125411 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.113386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056324
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134059 3.647938
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.722258811192877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4771 %
Double Excitation Contribution : 8.5229 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.884931 |
| 1 1 | 3 1 | 3 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105012 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162897 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119217 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.096955 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.104158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058388
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.272684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208586068 3.2887299852
2 0.2178018140 5.9266888413
3 0.2726842236 7.4201151771
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.735459452588208
@@ 1 2 -7.638516245445349
@@ 1 3 -7.583633835779196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2105 %
||T1||/||T2|| : 9.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878454 |
| 1 1 | 2 1 | 2 | | -0.323628 |
| 1 1 | 3 1 | 3 | | -0.294213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3115 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6885 %
||T1||/||T2|| : 7.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.250861 |
| 1 1 | 2 1 | 2 | | 0.910974 |
| 1 1 | 3 1 | 3 | | -0.246525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8088 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1912 %
||T1||/||T2|| : 6.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.361019 |
| 1 1 | 3 1 | 3 | | 0.903921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043567 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055754 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029814 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072434 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056625 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052928 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.052879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029606
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= 0.272684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120859 3.288730
2 0.217802 5.926689
3 0.272684 7.420115
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.583633835779197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2105 %
||T1||/||T2|| : 9.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878454 |
| 1 1 | 2 1 | 2 | | -0.323628 |
| 1 1 | 3 1 | 3 | | -0.294213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3115 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6885 %
||T1||/||T2|| : 7.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.250861 |
| 1 1 | 2 1 | 2 | | 0.910974 |
| 1 1 | 3 1 | 3 | | -0.246525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8088 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1912 %
||T1||/||T2|| : 6.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.361019 |
| 1 1 | 3 1 | 3 | | 0.903921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043567 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055754 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029814 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072434 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056625 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.052928 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.052879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029606
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= 0.217802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120859 3.288730
2 0.217802 5.926689
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.638516245445349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2105 %
||T1||/||T2|| : 9.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878454 |
| 1 1 | 2 1 | 2 | | -0.323628 |
| 1 1 | 3 1 | 3 | | -0.294213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3115 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6885 %
||T1||/||T2|| : 7.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.250861 |
| 1 1 | 2 1 | 2 | | 0.910974 |
| 1 1 | 3 1 | 3 | | -0.246525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076536 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026715 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044579 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.053869 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025988
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120859 3.288730
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.735459452588208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2105 %
||T1||/||T2|| : 9.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.878454 |
| 1 1 | 2 1 | 2 | | -0.323628 |
| 1 1 | 3 1 | 3 | | -0.294213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052715 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048808 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048890 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.447110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1760407282 4.7903118919
2 0.2811219789 7.6497181781
3 0.4471100584 12.1664835822
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.680277331195977
@@ 2 2 -7.575196080493987
@@ 2 3 -7.409208001047553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.857414 |
| 2 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.412636 |
| 2 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1171 %
Double Excitation Contribution : 8.8829 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.952973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059608
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= 0.447110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176041 4.790312
2 0.281122 7.649718
3 0.447110 12.166484
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.409208001047553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.857414 |
| 2 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.412636 |
| 2 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1171 %
Double Excitation Contribution : 8.8829 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.952973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059608
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= 0.281122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176041 4.790312
2 0.281122 7.649718
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.575196080493987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.857414 |
| 2 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.412636 |
| 2 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176041 4.790312
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.680277331195977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.857414 |
| 2 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.408790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1546214647 4.2074640831
2 0.2661523092 7.2423727429
3 0.4087897878 11.1237359767
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.701696594705827
@@ 2 2 -7.590165750248383
@@ 2 3 -7.447528271615131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800850 |
| 2 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567144 |
| 2 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1070 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8930 %
||T1||/||T2|| : 7.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.211023 |
| 2 1 | 3 1 | 3 | | 0.965281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027517
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= 0.408790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154621 4.207464
2 0.266152 7.242373
3 0.408790 11.123736
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.447528271615131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800850 |
| 2 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567144 |
| 2 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1070 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8930 %
||T1||/||T2|| : 7.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.211023 |
| 2 1 | 3 1 | 3 | | 0.965281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027517
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= 0.266152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154621 4.207464
2 0.266152 7.242373
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.590165750248383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800850 |
| 2 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.567144 |
| 2 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154621 4.207464
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.701696594705827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.800850 |
| 2 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.447110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1760407282 4.7903118919
2 0.2811219789 7.6497181781
3 0.4471100584 12.1664835822
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.680277331195977
@@ 3 2 -7.575196080493988
@@ 3 3 -7.409208001047554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.857414 |
| 3 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.412636 |
| 3 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1171 %
Double Excitation Contribution : 8.8829 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.952973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059608
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= 0.447110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176041 4.790312
2 0.281122 7.649718
3 0.447110 12.166484
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.409208001047554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.857414 |
| 3 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.412636 |
| 3 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1171 %
Double Excitation Contribution : 8.8829 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.952973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.101869 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.165528 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.110532 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.133450 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.129631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059608
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= 0.281122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176041 4.790312
2 0.281122 7.649718
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.575196080493988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.857414 |
| 3 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4281 %
Double Excitation Contribution : 8.5719 %
||T1||/||T2|| : 3.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.412636 |
| 3 1 | 2 1 | 2 | | 0.862398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080611 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.066569 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111131 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132710 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120994 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.088073 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.105466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176041 4.790312
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.680277331195977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4473 %
Double Excitation Contribution : 9.5527 %
||T1||/||T2|| : 3.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.857414 |
| 3 1 | 2 1 | 2 | | 0.409137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113482 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153028 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111829 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.110158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110738 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.064692 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.072580 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190208
Printed all double excitations greater than 0.061815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.408790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1546214647 4.2074640831
2 0.2661523092 7.2423727429
3 0.4087897878 11.1237359767
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.701696594705828
@@ 3 2 -7.590165750248383
@@ 3 3 -7.447528271615131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800850 |
| 3 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567144 |
| 3 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1070 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8930 %
||T1||/||T2|| : 7.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.211023 |
| 3 1 | 3 1 | 3 | | 0.965281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027517
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= 0.408790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154621 4.207464
2 0.266152 7.242373
3 0.408790 11.123736
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.447528271615131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800850 |
| 3 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567144 |
| 3 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1070 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8930 %
||T1||/||T2|| : 7.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.211023 |
| 3 1 | 3 1 | 3 | | 0.965281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060473 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071066 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050782 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.045801 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027517
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= 0.266152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154621 4.207464
2 0.266152 7.242373
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.590165750248384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800850 |
| 3 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
||T1||/||T2|| : 6.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.567144 |
| 3 1 | 2 1 | 2 | | 0.795732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037665 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053518 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038070 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.043631 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042137 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043829 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.041331 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.040939 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.039569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154621 4.207464
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.701696594705828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5958 %
||T1||/||T2|| : 7.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.800850 |
| 3 1 | 2 1 | 2 | | 0.557317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043282 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062363 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043639 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047158 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046271 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.693350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4270761147 11.6213322450
2 0.5850105999 15.9189482004
3 0.6933500514 18.8670146413
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.429241944669598
@@ 4 2 -7.271307459521821
@@ 4 3 -7.162968007981880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9141 %
Double Excitation Contribution : 12.0859 %
||T1||/||T2|| : 2.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.937625 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.937625
Printed all double excitations greater than 0.069529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2062 %
Double Excitation Contribution : 97.7938 %
||T1||/||T2|| : 0.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.148534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.148534
Printed all double excitations greater than 0.197781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.649112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263563 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.649113 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.263562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427076 11.621332
2 0.585011 15.918948
3 0.693350 18.867015
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.162968007981880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9141 %
Double Excitation Contribution : 12.0859 %
||T1||/||T2|| : 2.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.937625 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.937625
Printed all double excitations greater than 0.069529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2062 %
Double Excitation Contribution : 97.7938 %
||T1||/||T2|| : 0.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.148534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.029707
Printed all double excitations greater than 0.197781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.649112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263563 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.649113 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.263562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.585011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427076 11.621332
2 0.585011 15.918948
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.271307459521821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9141 %
Double Excitation Contribution : 12.0859 %
||T1||/||T2|| : 2.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.937625 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.937625
Printed all double excitations greater than 0.069529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2062 %
Double Excitation Contribution : 97.7938 %
||T1||/||T2|| : 0.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.148534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.445144 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.463033 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.197972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.463033 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.381435 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.197972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.029707
Printed all double excitations greater than 0.197781
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427076 11.621332
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.429241944669598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9141 %
Double Excitation Contribution : 12.0859 %
||T1||/||T2|| : 2.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.937625 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.085320 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.085320 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114697 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.073040 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.073040 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106670 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148147 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.112140 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.106153 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.108513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.937625
Printed all double excitations greater than 0.069529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.698304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4291681176 11.6782585393
2 0.5636067125 15.3365187978
3 0.6983042005 19.0018238957
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.427149941785254
@@ 4 2 -7.292711346882397
@@ 4 3 -7.158013858891468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0530 %
||T1||/||T2|| : 6.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989682
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2564 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7436 %
||T1||/||T2|| : 0.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.050631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.647305 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.260270 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.647308 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.260265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.010126
Printed all double excitations greater than 0.199743
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429168 11.678259
2 0.563607 15.336519
3 0.698304 19.001824
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.158013858891468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0530 %
||T1||/||T2|| : 6.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989682
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2564 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7436 %
||T1||/||T2|| : 0.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.050631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.647305 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.260270 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.647308 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.260265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.010126
Printed all double excitations greater than 0.199743
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= 0.563607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429168 11.678259
2 0.563607 15.336519
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.292711346882397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0530 %
||T1||/||T2|| : 6.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989682
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.430314 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.466154 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.213778 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.466154 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.433729 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.204177 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.213780 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.204176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429168 11.678259
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.427149941785254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0530 %
||T1||/||T2|| : 6.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.058456 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079586 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059338 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.055314 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.058214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989682
Printed all double excitations greater than 0.028657
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8213629579
Total MP2 energy: -7.8462740690
Total CC2 energy: -7.8463358147
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1427824 | 3.88531 | 31337.114 | 96.77 |
| ^1A1 | 2 | 0.2521095 | 6.86025 | 55331.647 | 96.92 |
| ^1A1 | 3 | 0.2800845 | 7.62149 | 61471.449 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1226826 | 3.33836 | 26925.713 | 99.53 |
| ^3A1 | 2 | 0.2220952 | 6.04352 | 48744.254 | 99.34 |
| ^3A1 | 3 | 0.2794800 | 7.60504 | 61338.772 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1855544 | 5.04919 | 40724.488 | 95.82 |
| ^1B1 | 2 | 0.2887485 | 7.85725 | 63372.967 | 96.40 |
| ^1B1 | 3 | 0.4582550 | 12.46975 | 100575.353 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1585622 | 4.31470 | 34800.373 | 99.52 |
| ^3B1 | 2 | 0.2719938 | 7.40133 | 59695.732 | 99.15 |
| ^3B1 | 3 | 0.4152820 | 11.30040 | 91143.865 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1855544 | 5.04919 | 40724.488 | 95.82 |
| ^1B2 | 2 | 0.2887485 | 7.85725 | 63372.967 | 96.40 |
| ^1B2 | 3 | 0.4582550 | 12.46975 | 100575.353 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1585622 | 4.31470 | 34800.373 | 99.52 |
| ^3B2 | 2 | 0.2719938 | 7.40133 | 59695.732 | 99.15 |
| ^3B2 | 3 | 0.4152820 | 11.30040 | 91143.865 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4413389 | 12.00944 | 96862.695 | 95.62 |
| ^1A2 | 2 | 0.7321188 | 19.92197 | 160681.505 | 0.18 |
| ^1A2 | 3 | 0.8677649 | 23.61308 | 190452.383 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4380241 | 11.91924 | 96135.168 | 99.44 |
| ^3A2 | 2 | 0.7315352 | 19.90609 | 160553.426 | 0.00 |
| ^3A2 | 3 | 0.8677673 | 23.61315 | 190452.910 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7035534183
2 ^1A1 -7.5942262783
3 ^1A1 -7.5662512832
1 ^3A1 -7.7236532394
2 ^3A1 -7.6242406506
3 ^3A1 -7.5668558036
1 ^1B1 -7.6607813947
2 ^1B1 -7.5575873289
3 ^1B1 -7.3880807845
1 ^3B1 -7.6877736469
2 ^3B1 -7.5743420441
3 ^3B1 -7.4310538048
1 ^1B2 -7.6607813947
2 ^1B2 -7.5575873289
3 ^1B2 -7.3880807845
1 ^3B2 -7.6877736469
2 ^3B2 -7.5743420441
3 ^3B2 -7.4310538048
1 ^1A2 -7.4049968978
2 ^1A2 -7.1142170022
3 ^1A2 -6.9785708985
1 ^3A2 -7.4083117556
2 ^3A2 -7.1148005719
3 ^3A2 -6.9785684991
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8463358147
Total CCSD energy: -7.8563180555
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1340592 | 3.64794 | 29422.603 | 91.48 |
| ^1A1 | 2 | 0.2418544 | 6.58119 | 53080.909 | 92.07 |
| ^1A1 | 3 | 0.2736084 | 7.44526 | 60050.111 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1208586 | 3.28873 | 26525.398 | 98.79 |
| ^3A1 | 2 | 0.2178018 | 5.92669 | 47801.971 | 98.31 |
| ^3A1 | 3 | 0.2726842 | 7.42012 | 59847.269 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1760407 | 4.79031 | 38636.473 | 90.45 |
| ^1B1 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 |
| ^1B1 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1546215 | 4.20746 | 33935.488 | 98.40 |
| ^3B1 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 |
| ^3B1 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1760407 | 4.79031 | 38636.473 | 90.45 |
| ^1B2 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 |
| ^1B2 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1546215 | 4.20746 | 33935.488 | 98.40 |
| ^3B2 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 |
| ^3B2 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4270761 | 11.62133 | 93732.371 | 87.91 |
| ^1A2 | 2 | 0.5850106 | 15.91895 | 128394.984 | 2.21 |
| ^1A2 | 3 | 0.6933500 | 18.86701 | 152172.745 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4291681 | 11.67826 | 94191.513 | 97.95 |
| ^3A2 | 2 | 0.5636067 | 15.33652 | 123697.373 | 0.00 |
| ^3A2 | 3 | 0.6983042 | 19.00182 | 153260.055 | 0.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7222588092
2 ^1A1 -7.6144636348
3 ^1A1 -7.5827096145
1 ^3A1 -7.7354594499
2 ^3A1 -7.6385162460
3 ^3A1 -7.5836338318
1 ^1B1 -7.6802773294
2 ^1B1 -7.5751960790
3 ^1B1 -7.4092079992
1 ^3B1 -7.7016965916
2 ^3B1 -7.5901657459
3 ^3B1 -7.4475282684
1 ^1B2 -7.6802773294
2 ^1B2 -7.5751960790
3 ^1B2 -7.4092079992
1 ^3B2 -7.7016965916
2 ^3B2 -7.5901657459
3 ^3B2 -7.4475282684
1 ^1A2 -7.4292419431
2 ^1A2 -7.2713074593
3 ^1A2 -7.1629680080
1 ^3A2 -7.4271499383
2 ^3A2 -7.2927113469
3 ^3A2 -7.1580138589
Total SCF energy: -7.8213629579
Total RSTAR energy: -7.8563180555
Total CC3 energy: -7.8563180594
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1340592 | 3.64794 | 29422.604 | 91.48 |
| ^1A1 | 2 | 0.2418544 | 6.58119 | 53080.908 | 92.07 |
| ^1A1 | 3 | 0.2736084 | 7.44526 | 60050.112 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1208586 | 3.28873 | 26525.398 | 98.79 |
| ^3A1 | 2 | 0.2178018 | 5.92669 | 47801.972 | 98.31 |
| ^3A1 | 3 | 0.2726842 | 7.42012 | 59847.269 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1760407 | 4.79031 | 38636.474 | 90.45 |
| ^1B1 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 |
| ^1B1 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1546215 | 4.20746 | 33935.489 | 98.40 |
| ^3B1 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 |
| ^3B1 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1760407 | 4.79031 | 38636.474 | 90.45 |
| ^1B2 | 2 | 0.2811220 | 7.64972 | 61699.142 | 91.43 |
| ^1B2 | 3 | 0.4471101 | 12.16648 | 98129.314 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1546215 | 4.20746 | 33935.489 | 98.40 |
| ^3B2 | 2 | 0.2661523 | 7.24237 | 58413.679 | 97.94 |
| ^3B2 | 3 | 0.4087898 | 11.12374 | 89718.987 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4270761 | 11.62133 | 93732.372 | 87.91 |
| ^1A2 | 2 | 0.5850106 | 15.91895 | 128394.985 | 2.21 |
| ^1A2 | 3 | 0.6933501 | 18.86701 | 152172.746 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4291681 | 11.67826 | 94191.514 | 97.95 |
| ^3A2 | 2 | 0.5636067 | 15.33652 | 123697.374 | 0.00 |
| ^3A2 | 3 | 0.6983042 | 19.00182 | 153260.056 | 0.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7222588112
2 ^1A1 -7.6144636437
3 ^1A1 -7.5827096161
1 ^3A1 -7.7354594526
2 ^3A1 -7.6385162454
3 ^3A1 -7.5836338358
1 ^1B1 -7.6802773312
2 ^1B1 -7.5751960805
3 ^1B1 -7.4092080010
1 ^3B1 -7.7016965947
2 ^3B1 -7.5901657502
3 ^3B1 -7.4475282716
1 ^1B2 -7.6802773312
2 ^1B2 -7.5751960805
3 ^1B2 -7.4092080010
1 ^3B2 -7.7016965947
2 ^3B2 -7.5901657502
3 ^3B2 -7.4475282716
1 ^1A2 -7.4292419447
2 ^1A2 -7.2713074595
3 ^1A2 -7.1629680080
1 ^3A2 -7.4271499418
2 ^3A2 -7.2927113469
3 ^3A2 -7.1580138589
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 116.312 16.198
Date and time (Linux) : Wed Oct 9 17:21:37 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.26 seconds
Date and time (Linux) : Wed Oct 9 17:21:37 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink