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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:19:34 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.22608717 Isotope 1
1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.799541 0.000000 1.000000 0.000000
IC 0.799541 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 632086.66 MHz ( 21.084141 cm-1)
@ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819
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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 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
-2.527582 -0.549509 -0.159752 -0.067156
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 17:19:34 2019
Host name : nazare063.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
-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 -7.82659557949 5.18D-01 -7.83D+00 2 0 0 0
Virial theorem: -V/T = 1.903964
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.85175357146 1.41D-01 -2.52D-02 2 0 0 0
Virial theorem: -V/T = 1.929654
@ MULPOP Li -0.13; H 0.13;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.85512114191 3.85D-02 -3.37D-03 2 0 0 0
Virial theorem: -V/T = 1.935139
@ MULPOP Li -0.31; H 0.31;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.85575126869 1.26D-02 -6.30D-04 2 0 0 0
Virial theorem: -V/T = 1.936136
@ MULPOP Li -0.32; H 0.32;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.85585093383 2.86D-03 -9.97D-05 2 0 0 0
Virial theorem: -V/T = 1.936391
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 6 -7.85585682074 3.36D-04 -5.89D-06 2 0 0 0
Virial theorem: -V/T = 1.936425
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 7 -7.85585688275 3.10D-05 -6.20D-08 2 0 0 0
Virial theorem: -V/T = 1.936439
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 8 -7.85585688305 4.59D-06 -2.98D-10 2 0 0 0
Virial theorem: -V/T = 1.936439
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 9 -7.85585688306 5.99D-07 -5.79D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.855856883058 5.99D-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 -2.44828643 -0.32116075 0.00783902 0.09302692 0.14720867
0.33915093 0.37688776 0.66974482 0.90652978 1.50339485
2.56070293
2 B1 0.04625775 0.18365252 0.37176632 1.78041685
3 B2 0.04625775 0.18365252 0.37176632 1.78041685
4 A2 0.37688776
E(LUMO) : 0.00783902 au (symmetry 1)
- E(HOMO) : -0.32116075 au (symmetry 1)
------------------------------------------
gap : 0.32899977 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.855856883058
@ Nuclear repulsion: 1.666666666667
@ Electronic energy: -9.522523549725
@ Final gradient norm: 0.000000599193
Date and time (Linux) : Wed Oct 9 17:19:34 2019
Host name : nazare063.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 0.9860 -0.0247 -0.0404 0.0499 -0.0902 0.0409 0.0000
2 Li :s -0.0201 0.5903 0.0576 0.1476 -0.5985 0.0850 -0.0000
3 Li :s -0.0004 0.0047 0.8915 -0.7659 1.4424 -0.3056 -0.0000
4 Li :pz -0.0130 0.4827 -0.1222 0.4751 0.9883 0.2284 0.0000
5 Li :pz 0.0042 -0.0643 -0.5125 -1.0630 -0.4136 -0.1753 -0.0000
6 Li :dxx 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 -0.5000
7 Li :dyy 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 0.5000
8 Li :dzz 0.0003 0.0357 0.0091 0.0404 -0.1492 -0.4713 0.0000
9 H :s 0.0414 0.8358 -0.1564 0.1744 -0.0800 -0.1939 0.0000
10 H :s -0.0104 -0.5079 -0.1151 0.1137 -0.4875 0.2283 -0.0000
11 H :pz -0.0032 -0.0315 0.0171 -0.0147 0.0546 0.0214 0.0000
Orbital 8 9 10 11
1 Li :s 0.3523 0.3102 -2.7045 4.7250
2 Li :s 2.2058 1.6005 -7.0449 10.7377
3 Li :s 0.5825 0.1459 0.8547 -1.0814
4 Li :pz -0.6183 0.0475 -2.9905 4.0666
5 Li :pz 0.2445 -0.2903 0.4139 -0.5709
6 Li :dxx -0.6980 -0.6858 0.9716 -1.4670
7 Li :dyy -0.6980 -0.6858 0.9716 -1.4670
8 Li :dzz -0.9935 -0.5739 -0.0621 -0.4361
9 H :s 0.9643 -2.3284 0.5930 -0.3095
10 H :s -0.4677 2.9232 4.6000 -7.0328
11 H :pz 0.0142 0.1690 0.7433 0.9173
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0523 1.2758 0.1283 -0.4131
2 Li :px 0.9640 -0.8486 -0.0353 0.1716
3 Li :dxz -0.0523 -0.0925 1.0006 -0.3391
4 H :px 0.0137 0.0008 -0.0194 1.1121
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0523 1.2758 0.1283 -0.4131
2 Li :py 0.9640 -0.8486 -0.0353 0.1716
3 Li :dyz -0.0523 -0.0925 1.0006 -0.3391
4 H :py 0.0137 0.0008 -0.0194 1.1121
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 17:19:34 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.8866999029133025
Iter. 1: Coupled cluster CC2 energy : -7.8866986302829183
Iter. 2: Coupled cluster CC2 energy : -7.8867952005252953
Iter. 3: Coupled cluster CC2 energy : -7.8868013090902211
Iter. 4: Coupled cluster CC2 energy : -7.8867979459425346
Iter. 5: Coupled cluster CC2 energy : -7.8867984280414118
Iter. 6: Coupled cluster CC2 energy : -7.8867984683004293
Iter. 7: Coupled cluster CC2 energy : -7.8867984393527966
Iter. 8: Coupled cluster CC2 energy : -7.8867984392509065
CC2 energy converged to within 0.10D-07 is -7.886798439251
Final 2-norm of the CC vector function: 4.37712789D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8558568831
Total MP2 energy: -7.8866999029
Total CC2 energy: -7.8867984393
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450081979 3.9458737853
2 0.2534513452 6.8967619330
3 0.2824733563 7.6864910283
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.741790241398810
@@ 1 2 -7.633347094042350
@@ 1 3 -7.604325082917801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7013 %
Double Excitation Contribution : 3.2987 %
||T1||/||T2|| : 5.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.913678 |
| 1 1 | 3 2 | 12 | | -0.323715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075718 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103698 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076513 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.055038 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9471 %
Double Excitation Contribution : 3.0529 %
||T1||/||T2|| : 5.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.966289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049111 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.114894 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054432 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.067364 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.053771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1872 %
Double Excitation Contribution : 3.8128 %
||T1||/||T2|| : 5.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.337705 |
| 1 1 | 3 2 | 12 | | 0.909978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.041111 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.047584 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.084012 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.099125 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.077284 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.056183 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.057991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039053
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1256704364 3.4196665274
2 0.2236697924 6.0863646559
3 0.2819502883 7.6722576224
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.761128002900339
@@ 1 2 -7.663128646897328
@@ 1 3 -7.604848150973154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.0044 % / 0.4844 %
||T1||/||T2|| : 14.2689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.872802 |
| 1 1 | 2 2 | 11 | | -0.350607 |
| 1 1 | 3 2 | 12 | | -0.285045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.034127 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034611 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.027027 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.026808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3396 %
Double Excitation Contribution (+/-): 0.0027 % / 0.6577 %
||T1||/||T2|| : 12.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.300456 |
| 1 1 | 2 2 | 11 | | 0.900933 |
| 1 1 | 3 2 | 12 | | -0.245816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051991 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.016500 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026537 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.035453 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.029484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0942 %
Double Excitation Contribution (+/-): 0.0043 % / 0.9015 %
||T1||/||T2|| : 10.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.356816 |
| 1 1 | 3 2 | 12 | | 0.915303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037525 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.032494 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.047504 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037929 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.030247 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.027143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019035
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1871349663 5.0922014667
2 0.2907529384 7.9117899175
3 0.4594271093 12.5016475886
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.699663472965590
@@ 2 2 -7.596045500833140
@@ 2 3 -7.427371329916336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8014 %
Double Excitation Contribution : 4.1986 %
||T1||/||T2|| : 4.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.889997 |
| 2 1 | 2 2 | 6 | | 0.405391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085995 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.110061 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080947 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.065757 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.057168 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3718 %
Double Excitation Contribution : 3.6282 %
||T1||/||T2|| : 5.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.402607 |
| 2 1 | 2 2 | 6 | | 0.895113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042514 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071449 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.039670 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068138 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078680 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.082571 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.046263 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.058154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution : 2.9628 %
||T1||/||T2|| : 5.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.984325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.034560 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051763 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084559 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.065232 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.074339 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.066154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614389827 4.3929781844
2 0.2744146622 7.4672028065
3 0.4159497632 11.3185688198
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.725359456563138
@@ 2 2 -7.612383777031035
@@ 2 3 -7.470848676001659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4988 %
Double Excitation Contribution (+/-): 0.0029 % / 0.4983 %
||T1||/||T2|| : 14.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.800623 |
| 2 1 | 2 2 | 6 | | 0.563261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024426 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.037876 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026349 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026379 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.023691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1500 %
Double Excitation Contribution (+/-): 0.0029 % / 0.8471 %
||T1||/||T2|| : 10.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.582660 |
| 2 1 | 2 2 | 6 | | 0.789954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029088 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042172 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027579 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027084 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021956 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026310 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036777 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024702 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.022393 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.019943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4273 %
Double Excitation Contribution (+/-): 0.0035 % / 0.5692 %
||T1||/||T2|| : 13.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.237631 |
| 2 1 | 3 2 | 7 | | 0.965564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017591 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017078 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031049 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037355 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030363 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.023345 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015135
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1871349663 5.0922014667
2 0.2907529384 7.9117899175
3 0.4594271093 12.5016475886
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.699663472965590
@@ 3 2 -7.596045500833142
@@ 3 3 -7.427371329916335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8014 %
Double Excitation Contribution : 4.1986 %
||T1||/||T2|| : 4.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.889997 |
| 3 1 | 2 2 | 6 | | 0.405391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085995 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.110061 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080947 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.065757 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.057168 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3718 %
Double Excitation Contribution : 3.6282 %
||T1||/||T2|| : 5.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.402607 |
| 3 1 | 2 2 | 6 | | 0.895113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042514 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071449 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.039670 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068138 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078680 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.082571 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.046263 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.058154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution : 2.9628 %
||T1||/||T2|| : 5.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.984325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.034560 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051763 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084559 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.065232 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.074339 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.066154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614389827 4.3929781844
2 0.2744146622 7.4672028065
3 0.4159497632 11.3185688198
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.725359456563136
@@ 3 2 -7.612383777031034
@@ 3 3 -7.470848676001659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4988 %
Double Excitation Contribution (+/-): 0.0029 % / 0.4983 %
||T1||/||T2|| : 14.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.800623 |
| 3 1 | 2 2 | 6 | | 0.563261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024426 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.037876 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026349 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026379 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.023691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1500 %
Double Excitation Contribution (+/-): 0.0029 % / 0.8471 %
||T1||/||T2|| : 10.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.582660 |
| 3 1 | 2 2 | 6 | | 0.789954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029088 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042172 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027579 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027084 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021956 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026310 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036777 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024702 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.022393 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.019943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4273 %
Double Excitation Contribution (+/-): 0.0035 % / 0.5692 %
||T1||/||T2|| : 13.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.237631 |
| 3 1 | 3 2 | 7 | | 0.965564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017591 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017078 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031049 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037355 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030363 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.023345 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015135
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4433489466 12.0641385248
2 0.7354061157 20.0114183645
3 0.8722317771 23.7346340069
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.443449492657767
@@ 4 2 -7.151392323558698
@@ 4 3 -7.014566662147620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6256 %
Double Excitation Contribution : 4.3744 %
||T1||/||T2|| : 4.6755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.977880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045260 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.044144 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.044144 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.058798 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076662 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.092834 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.092141 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.061596 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.058932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1776 %
Double Excitation Contribution : 99.8224 %
||T1||/||T2|| : 0.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.042141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008428
Printed all double excitations greater than 0.199822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7346 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 2 2 | 6 5 | 38 | -0.707099 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707114 |
+=============================================================================+
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: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4402162803 11.9788943385
2 0.7348370092 19.9959321898
3 0.8722338795 23.7346912170
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.446582158958808
@@ 4 2 -7.151961430022896
@@ 4 3 -7.014564559716033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4302 %
Double Excitation Contribution (+/-): 0.0030 % / 0.5667 %
||T1||/||T2|| : 13.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029599 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.041378 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033952 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.028059 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.028792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9959 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 2 2 | 5 5 | (-) 37 | 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 : 23.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9980 %
||T1||/||T2|| : 0.0045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.004472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000894
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 : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.8867984392509065
Iter. 1: Coupled cluster CCSD energy : -7.8939387550762472
Iter. 2: Coupled cluster CCSD energy : -7.8968872297802104
Iter. 3: Coupled cluster CCSD energy : -7.8969811733428186
Iter. 4: Coupled cluster CCSD energy : -7.8970253955674092
Iter. 5: Coupled cluster CCSD energy : -7.8970251752333791
Iter. 6: Coupled cluster CCSD energy : -7.8970248254309139
Iter. 7: Coupled cluster CCSD energy : -7.8970267592486447
Iter. 8: Coupled cluster CCSD energy : -7.8970270398584406
Iter. 9: Coupled cluster CCSD energy : -7.8970269517064748
Iter. 10: Coupled cluster CCSD energy : -7.8970268965650723
Iter. 11: Coupled cluster CCSD energy : -7.8970268908570853
CCSD energy converged to within 0.10D-07 is -7.897026890857
Final 2-norm of the CC vector function: 3.92508645D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8867984393
Total CCSD energy: -7.8970268909
+--------------------------------------------+
! 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: 264
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 0.1368930858 3.7250503533
2 0.2439187293 6.6373662578
3 0.2765579247 7.5255239443
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.760133805059962
@@ 1 2 -7.653108161600644
@@ 1 3 -7.620468966195908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8034 %
Double Excitation Contribution : 8.1966 %
||T1||/||T2|| : 3.3467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.887867 |
| 1 1 | 3 2 | 12 | | -0.316563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101378 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159548 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118233 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092197 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191628
Printed all double excitations greater than 0.057260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4143 %
Double Excitation Contribution : 7.5857 %
||T1||/||T2|| : 3.4904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.936948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086180 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160674 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119334 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192265
Printed all double excitations greater than 0.055084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1460 %
Double Excitation Contribution : 7.8540 %
||T1||/||T2|| : 3.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.338537 |
| 1 1 | 3 2 | 12 | | 0.883794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098175 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058512 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142480 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113969 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096146 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056050
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1238285852 3.3695472070
2 0.2198810582 5.9832679545
3 0.2756419120 7.5005979725
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.773198305694931
@@ 1 2 -7.677145832681743
@@ 1 3 -7.621384978831427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8070 %
Double Excitation Contribution (+/-): 0.0051 % / 1.1879 %
||T1||/||T2|| : 9.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.880227 |
| 1 1 | 2 2 | 11 | | -0.321105 |
| 1 1 | 3 2 | 12 | | -0.292564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052262 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048667 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046479 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4009 %
Double Excitation Contribution (+/-): 0.0023 % / 1.5968 %
||T1||/||T2|| : 7.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251305 |
| 1 1 | 2 2 | 11 | | 0.913356 |
| 1 1 | 3 2 | 12 | | -0.240441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073854 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044156 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051515 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8962 %
Double Excitation Contribution (+/-): 0.0043 % / 2.0995 %
||T1||/||T2|| : 6.8215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.357616 |
| 1 1 | 3 2 | 12 | | 0.906871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042155 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053533 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029045 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071191 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056416 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050142 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1782920133 4.8515724764
2 0.2835852338 7.7167467530
3 0.4489993898 12.2178949069
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.718734877522838
@@ 2 2 -7.613441657065961
@@ 2 3 -7.448027501018029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8200 %
Double Excitation Contribution : 9.1800 %
||T1||/||T2|| : 3.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.860879 |
| 2 1 | 2 2 | 6 | | 0.406181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109364 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150637 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111492 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105033 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110847 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.061610 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070213 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7518 %
Double Excitation Contribution : 8.2482 %
||T1||/||T2|| : 3.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.409952 |
| 2 1 | 2 2 | 6 | | 0.865468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.078940 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062768 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106965 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130334 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120911 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083828 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.105936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191574
Printed all double excitations greater than 0.057439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5159 %
Double Excitation Contribution : 8.4841 %
||T1||/||T2|| : 3.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.954960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097282 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161335 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111006 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.126798 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058255
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1575917387 4.2882893509
2 0.2690258626 7.3205661103
3 0.4099373255 11.1549620663
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.739435152127900
@@ 2 2 -7.628001028232340
@@ 2 3 -7.487089565353019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4511 %
Double Excitation Contribution (+/-): 0.0030 % / 1.5459 %
||T1||/||T2|| : 7.9726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.806646 |
| 2 1 | 2 2 | 6 | | 0.549058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.041899 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061672 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043771 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045095 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046698 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0252 %
Double Excitation Contribution (+/-): 0.0026 % / 1.9722 %
||T1||/||T2|| : 7.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.560325 |
| 2 1 | 2 2 | 6 | | 0.800440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035604 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051854 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037252 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041000 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041307 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042568 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060768 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041598 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039011 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1988 %
Double Excitation Contribution (+/-): 0.0035 % / 1.7977 %
||T1||/||T2|| : 7.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.214544 |
| 2 1 | 3 2 | 7 | | 0.964878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057844 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069280 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050310 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.042918 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026842
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1782920133 4.8515724764
2 0.2835852338 7.7167467530
3 0.4489993898 12.2178949069
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.718734877522837
@@ 3 2 -7.613441657065961
@@ 3 3 -7.448027501018030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8200 %
Double Excitation Contribution : 9.1800 %
||T1||/||T2|| : 3.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.860879 |
| 3 1 | 2 2 | 6 | | 0.406181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109364 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150637 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111492 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105033 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110847 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.061610 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070213 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7518 %
Double Excitation Contribution : 8.2482 %
||T1||/||T2|| : 3.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.409952 |
| 3 1 | 2 2 | 6 | | 0.865468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.078940 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062768 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106965 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130334 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120911 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083828 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.105936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191574
Printed all double excitations greater than 0.057439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5159 %
Double Excitation Contribution : 8.4841 %
||T1||/||T2|| : 3.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.954960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097282 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161335 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111006 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.126798 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058255
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1575917387 4.2882893509
2 0.2690258626 7.3205661103
3 0.4099373255 11.1549620663
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.739435152127901
@@ 3 2 -7.628001028232338
@@ 3 3 -7.487089565353019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4511 %
Double Excitation Contribution (+/-): 0.0030 % / 1.5459 %
||T1||/||T2|| : 7.9726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.806646 |
| 3 1 | 2 2 | 6 | | 0.549058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.041899 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061672 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043771 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045095 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046698 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0252 %
Double Excitation Contribution (+/-): 0.0026 % / 1.9722 %
||T1||/||T2|| : 7.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.560325 |
| 3 1 | 2 2 | 6 | | 0.800440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035604 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051854 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037252 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041000 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041307 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042568 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060768 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041598 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039011 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1988 %
Double Excitation Contribution (+/-): 0.0035 % / 1.7977 %
||T1||/||T2|| : 7.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.214544 |
| 3 1 | 3 2 | 7 | | 0.964878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057844 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069280 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050310 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.042918 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026842
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4301482113 11.7049282443
2 0.5958923421 16.2150554676
3 0.7031642448 19.1340724287
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.466878679579055
@@ 4 2 -7.301134548796501
@@ 4 3 -7.193862646031123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6186 %
Double Excitation Contribution : 11.3814 %
||T1||/||T2|| : 2.7904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.941372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.079361 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.079361 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.106242 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.070258 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.070258 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.103883 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146302 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113197 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101088 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188275
Printed all double excitations greater than 0.067473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8725 %
Double Excitation Contribution : 98.1275 %
||T1||/||T2|| : 0.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.136833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.453400 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462715 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.205242 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462715 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.370742 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.205242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.027368
Printed all double excitations greater than 0.198119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1341 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 2 2 | 6 5 | 38 | -0.646439 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.270416 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.646439 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.270416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
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: 202
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 0.4317382170 11.7481945016
2 0.5750018480 15.6465962081
3 0.7081231135 19.2690101104
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.465288673830823
@@ 4 2 -7.322025042828571
@@ 4 3 -7.188903777321939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0289 %
Double Excitation Contribution (+/-): 0.0029 % / 1.9682 %
||T1||/||T2|| : 7.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056123 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.077871 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059130 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052284 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0078 % / 99.9922 %
||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 2 2 | 5 5 | (-) 37 | -0.437761 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464772 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.220384 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464772 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.421074 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205401 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.220385 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 19.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2394 %
Double Excitation Contribution (+/-): 0.0032 % / 99.7574 %
||T1||/||T2|| : 0.0490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.048927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.644666 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267157 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.644668 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.267149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.009785
Printed all double excitations greater than 0.199760
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.8970268908570853
Iter. 1: Coupled cluster CC3 energy : -7.8970701764898514
Iter. 2: Coupled cluster CC3 energy : -7.8970782903262977
Iter. 3: Coupled cluster CC3 energy : -7.8970809333976879
Iter. 4: Coupled cluster CC3 energy : -7.8970813259589594
Iter. 5: Coupled cluster CC3 energy : -7.8970812409852185
Iter. 6: Coupled cluster CC3 energy : -7.8970811285443734
Iter. 7: Coupled cluster CC3 energy : -7.8970811036459212
Iter. 8: Coupled cluster CC3 energy : -7.8970811068213234
CC3 energy converged to within 0.10D-07 is -7.897081106821
Final 2-norm of the CC vector function: 1.69432411D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8970268909
Total CC3 energy: -7.8970811068
+--------------------------------------------+
! 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: 264
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= 0.276558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1367568291 3.7213426192
2 0.2439033437 6.6369475958
3 0.2765440246 7.5251457051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.760324277750345
@@ 1 2 -7.653177763109639
@@ 1 3 -7.620537082195252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6961 %
Double Excitation Contribution : 8.3039 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.887135 |
| 1 1 | 3 2 | 12 | | -0.316503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160845 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3470 %
Double Excitation Contribution : 7.6530 %
||T1||/||T2|| : 3.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.936465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0587 %
Double Excitation Contribution : 7.9413 %
||T1||/||T2|| : 3.4048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.338879 |
| 1 1 | 3 2 | 12 | | 0.883394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099038 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058792 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143476 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.114761 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096381 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056361
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= 0.276544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136757 3.721343
2 0.243903 6.636948
3 0.276544 7.525146
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 -7.620537082088145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6961 %
Double Excitation Contribution : 8.3039 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.887135 |
| 1 1 | 3 2 | 12 | | -0.316503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160845 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3470 %
Double Excitation Contribution : 7.6530 %
||T1||/||T2|| : 3.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.936465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0587 %
Double Excitation Contribution : 7.9413 %
||T1||/||T2|| : 3.4048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.338879 |
| 1 1 | 3 2 | 12 | | 0.883394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099038 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058792 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143476 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.114761 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096381 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056361
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= 0.243903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136758 3.721362
2 0.243903 6.636941
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 -7.653178002597878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6961 %
Double Excitation Contribution : 8.3039 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.887136 |
| 1 1 | 3 2 | 12 | | -0.316504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160844 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3470 %
Double Excitation Contribution : 7.6530 %
||T1||/||T2|| : 3.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.936465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055328
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136760 3.721423
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.760321336486744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6961 %
Double Excitation Contribution : 8.3039 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.887136 |
| 1 1 | 3 2 | 12 | | -0.316504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160844 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057633
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.275642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1238979970 3.3714359998
2 0.2199470380 5.9850633571
3 0.2756334614 7.5003680198
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.773183109799314
@@ 1 2 -7.677134068811581
@@ 1 3 -7.621447645403781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
||T1||/||T2|| : 9.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.880167 |
| 1 1 | 2 2 | 11 | | -0.320741 |
| 1 1 | 3 2 | 12 | | -0.292932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3847 %
Double Excitation Contribution (+/-): 0.0025 % / 1.6129 %
||T1||/||T2|| : 7.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.250850 |
| 1 1 | 2 2 | 11 | | 0.913401 |
| 1 1 | 3 2 | 12 | | -0.240289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8700 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1255 %
||T1||/||T2|| : 6.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.357760 |
| 1 1 | 3 2 | 12 | | 0.906643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042437 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054090 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071746 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056832 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050284 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029189
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= 0.275633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123898 3.371436
2 0.219947 5.985063
3 0.275633 7.500368
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 -7.621447645686867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
||T1||/||T2|| : 9.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.880167 |
| 1 1 | 2 2 | 11 | | -0.320741 |
| 1 1 | 3 2 | 12 | | -0.292932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3847 %
Double Excitation Contribution (+/-): 0.0025 % / 1.6129 %
||T1||/||T2|| : 7.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.250850 |
| 1 1 | 2 2 | 11 | | 0.913401 |
| 1 1 | 3 2 | 12 | | -0.240289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8700 %
Double Excitation Contribution (+/-): 0.0045 % / 2.1255 %
||T1||/||T2|| : 6.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.357760 |
| 1 1 | 3 2 | 12 | | 0.906643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042437 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054090 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071746 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056832 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050284 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029189
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= 0.219947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123896 3.371383
2 0.219945 5.985020
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.677135675551154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
||T1||/||T2|| : 9.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.880167 |
| 1 1 | 2 2 | 11 | | -0.320739 |
| 1 1 | 3 2 | 12 | | -0.292932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3847 %
Double Excitation Contribution (+/-): 0.0025 % / 1.6129 %
||T1||/||T2|| : 7.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.250844 |
| 1 1 | 2 2 | 11 | | 0.913402 |
| 1 1 | 3 2 | 12 | | -0.240287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025419
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123893 3.371295
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.773188279113052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.0053 % / 1.2018 %
||T1||/||T2|| : 9.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.880167 |
| 1 1 | 2 2 | 11 | | -0.320739 |
| 1 1 | 3 2 | 12 | | -0.292932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021973
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.448999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782239843 4.8497213122
2 0.2835207383 7.7149917406
3 0.4489862447 12.2175372098
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.718857122522238
@@ 2 2 -7.613560368548458
@@ 2 3 -7.448094862110189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7246 %
Double Excitation Contribution : 9.2754 %
||T1||/||T2|| : 3.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.860081 |
| 2 1 | 2 2 | 6 | | 0.406689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6675 %
Double Excitation Contribution : 8.3325 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.410596 |
| 2 1 | 2 2 | 6 | | 0.864673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4292 %
Double Excitation Contribution : 8.5708 %
||T1||/||T2|| : 3.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.954508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058552
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= 0.448986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178224 4.849721
2 0.283521 7.714992
3 0.448986 12.217537
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 -7.448094861999691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7246 %
Double Excitation Contribution : 9.2754 %
||T1||/||T2|| : 3.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.860081 |
| 2 1 | 2 2 | 6 | | 0.406689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6675 %
Double Excitation Contribution : 8.3325 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.410596 |
| 2 1 | 2 2 | 6 | | 0.864673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4292 %
Double Excitation Contribution : 8.5708 %
||T1||/||T2|| : 3.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.954508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058552
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= 0.283521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178227 4.849810
2 0.283524 7.715070
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.613557491849757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7246 %
Double Excitation Contribution : 9.2754 %
||T1||/||T2|| : 3.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.860091 |
| 2 1 | 2 2 | 6 | | 0.406669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110272 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151556 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112073 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105189 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110995 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062247 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070842 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6675 %
Double Excitation Contribution : 8.3325 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.410575 |
| 2 1 | 2 2 | 6 | | 0.864683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079566 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063061 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107907 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131124 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121465 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083924 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057732
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178229 4.849856
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.718852173833717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7296 %
Double Excitation Contribution : 9.2704 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.860118 |
| 2 1 | 2 2 | 6 | | 0.406672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110214 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151498 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112040 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105180 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110996 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062223 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070818 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060895
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.409937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575950232 4.2883787263
2 0.2690252296 7.3205488861
3 0.4099246286 11.1546165673
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.739486083604118
@@ 2 2 -7.628055877174328
@@ 2 3 -7.487156478172419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.806302 |
| 2 1 | 2 2 | 6 | | 0.549397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
||T1||/||T2|| : 7.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.560524 |
| 2 1 | 2 2 | 6 | | 0.800194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1741 %
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
||T1||/||T2|| : 7.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.214269 |
| 2 1 | 3 2 | 7 | | 0.964819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027025
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= 0.409925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157595 4.288379
2 0.269025 7.320549
3 0.409925 11.154617
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 -7.487156478517248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.806302 |
| 2 1 | 2 2 | 6 | | 0.549397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
||T1||/||T2|| : 7.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.560524 |
| 2 1 | 2 2 | 6 | | 0.800194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1741 %
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
||T1||/||T2|| : 7.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.214269 |
| 2 1 | 3 2 | 7 | | 0.964819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027025
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= 0.269025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157592 4.288289
2 0.269021 7.320421
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.628060561579516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.806310 |
| 2 1 | 2 2 | 6 | | 0.549386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0027 % / 1.9932 %
||T1||/||T2|| : 7.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.560508 |
| 2 1 | 2 2 | 6 | | 0.800205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035949 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052228 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037495 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041123 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041408 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042910 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061131 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041841 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039077 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157589 4.288224
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.739491769454287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.806310 |
| 2 1 | 2 2 | 6 | | 0.549386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.448999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782239843 4.8497213122
2 0.2835207383 7.7149917406
3 0.4489862447 12.2175372098
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.718857122522237
@@ 3 2 -7.613560368548458
@@ 3 3 -7.448094862110190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7246 %
Double Excitation Contribution : 9.2754 %
||T1||/||T2|| : 3.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.860081 |
| 3 1 | 2 2 | 6 | | 0.406689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6675 %
Double Excitation Contribution : 8.3325 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.410596 |
| 3 1 | 2 2 | 6 | | 0.864673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4292 %
Double Excitation Contribution : 8.5708 %
||T1||/||T2|| : 3.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.954508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058552
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= 0.448986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178224 4.849721
2 0.283521 7.714992
3 0.448986 12.217537
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 -7.448094861999691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7246 %
Double Excitation Contribution : 9.2754 %
||T1||/||T2|| : 3.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.860081 |
| 3 1 | 2 2 | 6 | | 0.406689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6675 %
Double Excitation Contribution : 8.3325 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.410596 |
| 3 1 | 2 2 | 6 | | 0.864673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4292 %
Double Excitation Contribution : 8.5708 %
||T1||/||T2|| : 3.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.954508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191237
Printed all double excitations greater than 0.058552
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= 0.283521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178227 4.849810
2 0.283524 7.715070
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.613557491849757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7246 %
Double Excitation Contribution : 9.2754 %
||T1||/||T2|| : 3.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.860091 |
| 3 1 | 2 2 | 6 | | 0.406669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110272 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151556 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112073 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105189 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110995 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062247 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070842 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6675 %
Double Excitation Contribution : 8.3325 %
||T1||/||T2|| : 3.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.410575 |
| 3 1 | 2 2 | 6 | | 0.864683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079566 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063061 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107907 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131124 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121465 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083924 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191486
Printed all double excitations greater than 0.057732
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178229 4.849856
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.718852173833717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7296 %
Double Excitation Contribution : 9.2704 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.860118 |
| 3 1 | 2 2 | 6 | | 0.406672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110214 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151498 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112040 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105180 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110996 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062223 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070818 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060895
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.409937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1575950232 4.2883787263
2 0.2690252296 7.3205488861
3 0.4099246286 11.1546165673
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.739486083604119
@@ 3 2 -7.628055877174328
@@ 3 3 -7.487156478172419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.806302 |
| 3 1 | 2 2 | 6 | | 0.549397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
||T1||/||T2|| : 7.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.560524 |
| 3 1 | 2 2 | 6 | | 0.800194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1741 %
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
||T1||/||T2|| : 7.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.214269 |
| 3 1 | 3 2 | 7 | | 0.964819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027025
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= 0.409925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157595 4.288379
2 0.269025 7.320549
3 0.409925 11.154617
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 -7.487156478517248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.806302 |
| 3 1 | 2 2 | 6 | | 0.549397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0028 % / 1.9932 %
||T1||/||T2|| : 7.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.560524 |
| 3 1 | 2 2 | 6 | | 0.800194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1741 %
Double Excitation Contribution (+/-): 0.0037 % / 1.8223 %
||T1||/||T2|| : 7.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.214269 |
| 3 1 | 3 2 | 7 | | 0.964819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027025
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= 0.269025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157592 4.288289
2 0.269021 7.320421
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.628060561579516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.806310 |
| 3 1 | 2 2 | 6 | | 0.549386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0027 % / 1.9932 %
||T1||/||T2|| : 7.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.560508 |
| 3 1 | 2 2 | 6 | | 0.800205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035949 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052228 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037495 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041123 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041408 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042910 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061131 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041841 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039077 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157589 4.288224
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.739491769454288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4336 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5633 %
||T1||/||T2|| : 7.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.806310 |
| 3 1 | 2 2 | 6 | | 0.549386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025031
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.703164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4299939369 11.7007302251
2 0.5913200865 16.0906380647
3 0.6984547415 19.0059203236
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.467087169916545
@@ 4 2 -7.305761020326358
@@ 4 3 -7.198626365345266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4303 %
Double Excitation Contribution : 11.5697 %
||T1||/||T2|| : 2.7646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.940372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081204 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081204 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107914 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071115 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071115 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104328 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146880 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113387 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101095 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.188075
Printed all double excitations greater than 0.068028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9539 %
Double Excitation Contribution : 98.0461 %
||T1||/||T2|| : 0.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.139777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455439 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463216 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203137 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463216 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369399 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.027957
Printed all double excitations greater than 0.198036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0059 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 2 2 | 6 5 | 38 | -0.647572 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.267838 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.647572 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.267838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
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= 0.698455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429994 11.700736
2 0.591326 16.090786
3 0.698460 19.006074
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.198620717001211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4304 %
Double Excitation Contribution : 11.5696 %
||T1||/||T2|| : 2.7647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.940372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081202 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081202 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107913 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071115 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071115 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104328 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146880 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113387 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101095 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.188075
Printed all double excitations greater than 0.068028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9538 %
Double Excitation Contribution : 98.0462 %
||T1||/||T2|| : 0.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.139772 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455440 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463217 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203137 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463217 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369399 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.027956
Printed all double excitations greater than 0.198037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0061 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 2 2 | 6 5 | 38 | -0.647572 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.267838 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.647572 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.267838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
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= 0.591326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429999 11.700858
2 0.591445 16.094051
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= 0.591445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429999 11.700858
2 0.591445 16.094047
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.305635745097193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4329 %
Double Excitation Contribution : 11.5671 %
||T1||/||T2|| : 2.7650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.940385 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081155 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081155 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107875 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071100 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071100 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104345 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146892 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113400 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101099 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.188078
Printed all double excitations greater than 0.068021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9514 %
Double Excitation Contribution : 98.0486 %
||T1||/||T2|| : 0.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.139685 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455435 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463221 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203167 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463221 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369396 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.027938
Printed all double excitations greater than 0.198039
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430005 11.701025
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.467076330754018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4386 %
Double Excitation Contribution : 11.5614 %
||T1||/||T2|| : 2.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.940416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081125 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081125 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107849 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071090 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071090 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104294 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146849 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113356 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101096 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.188084
Printed all double excitations greater than 0.068004
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.708123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4317349849 11.7481065515
2 0.5704475464 15.5226673580
3 0.7034190141 19.1410050520
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.465346121902175
@@ 4 2 -7.326633560372860
@@ 4 3 -7.193662092769177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989968 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0076 % / 99.9924 %
||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 2 2 | 5 5 | (-) 37 | -0.440096 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465792 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218638 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465792 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420565 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203235 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218638 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203235 |
+=============================================================================+
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 : 19.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2414 %
Double Excitation Contribution (+/-): 0.0032 % / 99.7554 %
||T1||/||T2|| : 0.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.049133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.645792 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264553 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.645791 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.264552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.009827
Printed all double excitations greater than 0.199758
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= 0.703419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431735 11.748103
2 0.570453 15.522814
3 0.703425 19.141158
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.193656456889446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989968 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0076 % / 99.9924 %
||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 2 2 | 5 5 | (-) 37 | -0.440096 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465792 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218638 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465792 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420565 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203235 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218638 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203235 |
+=============================================================================+
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 : 19.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2414 %
Double Excitation Contribution (+/-): 0.0032 % / 99.7554 %
||T1||/||T2|| : 0.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.049132 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.645792 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264553 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.645791 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.264552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.009826
Printed all double excitations greater than 0.199758
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= 0.570453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431731 11.747995
2 0.570600 15.526809
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= 0.570600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431731 11.747995
2 0.570600 15.526804
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.326481530560319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989968 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0076 % / 99.9924 %
||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 2 2 | 5 5 | (-) 37 | -0.440074 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465783 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218668 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465783 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420550 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203263 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218668 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203263 |
+=============================================================================+
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= 0.431731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431727 11.747890
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.465354069824794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution (+/-): 0.0030 % / 1.9930 %
||T1||/||T2|| : 7.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989968 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028256
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8558568831
Total MP2 energy: -7.8866999029
Total CC2 energy: -7.8867984393
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1450082 | 3.94587 | 31825.620 | 96.70 |
| ^1A1 | 2 | 0.2534513 | 6.89676 | 55626.140 | 96.95 |
| ^1A1 | 3 | 0.2824734 | 7.68649 | 61995.735 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1256704 | 3.41967 | 27581.472 | 99.51 |
| ^3A1 | 2 | 0.2236698 | 6.08636 | 49089.845 | 99.34 |
| ^3A1 | 3 | 0.2819503 | 7.67226 | 61880.935 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1871350 | 5.09220 | 41071.377 | 95.80 |
| ^1B1 | 2 | 0.2907529 | 7.91179 | 63812.893 | 96.37 |
| ^1B1 | 3 | 0.4594271 | 12.50165 | 100832.595 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1614390 | 4.39298 | 35431.761 | 99.50 |
| ^3B1 | 2 | 0.2744147 | 7.46720 | 60227.056 | 99.15 |
| ^3B1 | 3 | 0.4159498 | 11.31857 | 91290.420 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1871350 | 5.09220 | 41071.377 | 95.80 |
| ^1B2 | 2 | 0.2907529 | 7.91179 | 63812.893 | 96.37 |
| ^1B2 | 3 | 0.4594271 | 12.50165 | 100832.595 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1614390 | 4.39298 | 35431.761 | 99.50 |
| ^3B2 | 2 | 0.2744147 | 7.46720 | 60227.056 | 99.15 |
| ^3B2 | 3 | 0.4159498 | 11.31857 | 91290.420 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4433489 | 12.06414 | 97303.846 | 95.63 |
| ^1A2 | 2 | 0.7354061 | 20.01142 | 161402.985 | 0.18 |
| ^1A2 | 3 | 0.8722318 | 23.73463 | 191432.746 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4402163 | 11.97889 | 96616.305 | 99.43 |
| ^3A2 | 2 | 0.7348370 | 19.99593 | 161278.080 | 0.00 |
| ^3A2 | 3 | 0.8722339 | 23.73469 | 191433.207 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7417902414
2 ^1A1 -7.6333470940
3 ^1A1 -7.6043250829
1 ^3A1 -7.7611280029
2 ^3A1 -7.6631286469
3 ^3A1 -7.6048481510
1 ^1B1 -7.6996634730
2 ^1B1 -7.5960455008
3 ^1B1 -7.4273713299
1 ^3B1 -7.7253594566
2 ^3B1 -7.6123837770
3 ^3B1 -7.4708486760
1 ^1B2 -7.6996634730
2 ^1B2 -7.5960455008
3 ^1B2 -7.4273713299
1 ^3B2 -7.7253594566
2 ^3B2 -7.6123837770
3 ^3B2 -7.4708486760
1 ^1A2 -7.4434494927
2 ^1A2 -7.1513923236
3 ^1A2 -7.0145666621
1 ^3A2 -7.4465821590
2 ^3A2 -7.1519614300
3 ^3A2 -7.0145645597
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8867984393
Total CCSD energy: -7.8970268909
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1368931 | 3.72505 | 30044.559 | 91.80 |
| ^1A1 | 2 | 0.2439187 | 6.63737 | 53533.973 | 92.41 |
| ^1A1 | 3 | 0.2765579 | 7.52552 | 60697.448 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1238286 | 3.36955 | 27177.233 | 98.81 |
| ^3A1 | 2 | 0.2198811 | 5.98327 | 48258.314 | 98.40 |
| ^3A1 | 3 | 0.2756419 | 7.50060 | 60496.406 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1782920 | 4.85157 | 39130.574 | 90.82 |
| ^1B1 | 2 | 0.2835852 | 7.71675 | 62239.764 | 91.75 |
| ^1B1 | 3 | 0.4489994 | 12.21789 | 98543.975 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1575917 | 4.28829 | 34587.388 | 98.45 |
| ^3B1 | 2 | 0.2690259 | 7.32057 | 59044.351 | 98.03 |
| ^3B1 | 3 | 0.4099373 | 11.15496 | 89970.843 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1782920 | 4.85157 | 39130.574 | 90.82 |
| ^1B2 | 2 | 0.2835852 | 7.71675 | 62239.764 | 91.75 |
| ^1B2 | 3 | 0.4489994 | 12.21789 | 98543.975 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1575917 | 4.28829 | 34587.388 | 98.45 |
| ^3B2 | 2 | 0.2690259 | 7.32057 | 59044.351 | 98.03 |
| ^3B2 | 3 | 0.4099373 | 11.15496 | 89970.843 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4301482 | 11.70493 | 94406.619 | 88.62 |
| ^1A2 | 2 | 0.5958923 | 16.21506 | 130783.251 | 1.87 |
| ^1A2 | 3 | 0.7031642 | 19.13407 | 154326.712 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4317382 | 11.74819 | 94755.585 | 98.03 |
| ^3A2 | 2 | 0.5750018 | 15.64660 | 126198.317 | 0.00 |
| ^3A2 | 3 | 0.7081231 | 19.26901 | 155415.058 | 0.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7601338051
2 ^1A1 -7.6531081616
3 ^1A1 -7.6204689662
1 ^3A1 -7.7731983057
2 ^3A1 -7.6771458327
3 ^3A1 -7.6213849788
1 ^1B1 -7.7187348775
2 ^1B1 -7.6134416571
3 ^1B1 -7.4480275010
1 ^3B1 -7.7394351521
2 ^3B1 -7.6280010282
3 ^3B1 -7.4870895654
1 ^1B2 -7.7187348775
2 ^1B2 -7.6134416571
3 ^1B2 -7.4480275010
1 ^3B2 -7.7394351521
2 ^3B2 -7.6280010282
3 ^3B2 -7.4870895654
1 ^1A2 -7.4668786796
2 ^1A2 -7.3011345488
3 ^1A2 -7.1938626460
1 ^3A2 -7.4652886738
2 ^3A2 -7.3220250428
3 ^3A2 -7.1889037773
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8970268909
Total CC3 energy: -7.8970811068
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1367598 | 3.72142 | 30015.300 | 91.70 |
| ^1A1 | 2 | 0.2439031 | 6.63694 | 53530.543 | 92.35 |
| ^1A1 | 3 | 0.2765440 | 7.52515 | 60694.397 | 92.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1238928 | 3.37130 | 27191.332 | 98.79 |
| ^3A1 | 2 | 0.2199454 | 5.98502 | 48272.442 | 98.38 |
| ^3A1 | 3 | 0.2756335 | 7.50037 | 60494.552 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1782289 | 4.84986 | 39116.729 | 90.73 |
| ^1B1 | 2 | 0.2835236 | 7.71507 | 62226.240 | 91.67 |
| ^1B1 | 3 | 0.4489862 | 12.21754 | 98541.090 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1575893 | 4.28822 | 34586.861 | 98.43 |
| ^3B1 | 2 | 0.2690205 | 7.32042 | 59043.184 | 98.00 |
| ^3B1 | 3 | 0.4099246 | 11.15462 | 89968.056 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1782289 | 4.84986 | 39116.729 | 90.73 |
| ^1B2 | 2 | 0.2835236 | 7.71507 | 62226.240 | 91.67 |
| ^1B2 | 3 | 0.4489862 | 12.21754 | 98541.090 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1575893 | 4.28822 | 34586.861 | 98.43 |
| ^3B2 | 2 | 0.2690205 | 7.32042 | 59043.184 | 98.00 |
| ^3B2 | 3 | 0.4099246 | 11.15462 | 89968.056 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4300048 | 11.70103 | 94375.139 | 88.44 |
| ^1A2 | 2 | 0.5914454 | 16.09405 | 129807.252 | 1.95 |
| ^1A2 | 3 | 0.6984604 | 19.00607 | 153294.335 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4317270 | 11.74789 | 94753.131 | 98.00 |
| ^3A2 | 2 | 0.5705996 | 15.52680 | 125232.131 | 0.00 |
| ^3A2 | 3 | 0.7034246 | 19.14116 | 154383.864 | 0.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7603213365
2 ^1A1 -7.6531780026
3 ^1A1 -7.6205370821
1 ^3A1 -7.7731882791
2 ^3A1 -7.6771356756
3 ^3A1 -7.6214476457
1 ^1B1 -7.7188521738
2 ^1B1 -7.6135574918
3 ^1B1 -7.4480948620
1 ^3B1 -7.7394917695
2 ^3B1 -7.6280605616
3 ^3B1 -7.4871564785
1 ^1B2 -7.7188521738
2 ^1B2 -7.6135574918
3 ^1B2 -7.4480948620
1 ^3B2 -7.7394917695
2 ^3B2 -7.6280605616
3 ^3B2 -7.4871564785
1 ^1A2 -7.4670763308
2 ^1A2 -7.3056357451
3 ^1A2 -7.1986207170
1 ^3A2 -7.4653540698
2 ^3A2 -7.3264815306
3 ^3A2 -7.1936564569
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 199.298 31.572
Date and time (Linux) : Wed Oct 9 17:20:05 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 19 seconds
Total wall time used in DALTON: 31.64 seconds
Date and time (Linux) : Wed Oct 9 17:20:05 2019
Host name : nazare063.cluster
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