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BSE-PES/Data/diatomics/LIH/DZ-FC/lih_lih-22.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 17:21:30 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 -0.27632876 Isotope 1
1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.194376 0.000000 1.000000 0.000000
IC 1.194376 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 423132.39 MHz ( 14.114177 cm-1)
@ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557
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: 0.02 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
-2.503074 -0.571649 -0.163485 -0.065792
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:31 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.91373990808 4.71D-01 -7.91D+00 2 0 0 0
Virial theorem: -V/T = 1.939002
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.93778811865 1.28D-01 -2.40D-02 2 0 0 0
Virial theorem: -V/T = 1.961656
@ MULPOP Li 0.07; H -0.07;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.94022515803 2.50D-02 -2.44D-03 2 0 0 0
Virial theorem: -V/T = 1.966950
@ MULPOP Li -0.09; H 0.09;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.94045311962 5.46D-03 -2.28D-04 2 0 0 0
Virial theorem: -V/T = 1.967547
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 5 -7.94046980521 1.30D-03 -1.67D-05 2 0 0 0
Virial theorem: -V/T = 1.967633
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 6 -7.94047086722 1.26D-04 -1.06D-06 2 0 0 0
Virial theorem: -V/T = 1.967671
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 7 -7.94047087435 1.48D-05 -7.13D-09 2 0 0 0
Virial theorem: -V/T = 1.967676
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 8 -7.94047087442 1.64D-06 -7.34D-11 2 0 0 0
Virial theorem: -V/T = 1.967676
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 9 -7.94047087442 2.90D-07 -8.85D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.940470874423 2.90D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.43102189 -0.32009570 0.00736134 0.09588609 0.15009640
0.32521524 0.37535724 0.69361152 0.93670654 1.16786182
2.15347016
2 B1 0.04568223 0.18473998 0.36878343 1.81636061
3 B2 0.04568223 0.18473998 0.36878343 1.81636061
4 A2 0.37535724
E(LUMO) : 0.00736134 au (symmetry 1)
- E(HOMO) : -0.32009570 au (symmetry 1)
------------------------------------------
gap : 0.32745704 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.017 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.940470874423
@ Nuclear repulsion: 1.363636363636
@ Electronic energy: -9.304107238060
@ Final gradient norm: 0.000000289709
Date and time (Linux) : Wed Oct 9 17:21:31 2019
Host name : nazare066.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 0.9906 -0.0303 -0.0712 0.0255 0.1627 -0.1237 -0.0000
2 Li :s -0.0151 0.4435 0.0170 0.0646 0.7501 -0.3540 -0.0000
3 Li :s -0.0011 0.0515 0.8727 -0.7802 -1.4773 0.3654 -0.0000
4 Li :pz -0.0191 0.3973 -0.1176 0.3955 -1.0159 -0.3629 0.0000
5 Li :pz 0.0041 -0.0379 -0.5118 -1.0591 0.4104 0.2051 -0.0000
6 Li :dxx 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 -0.5000
7 Li :dyy 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 0.5000
8 Li :dzz -0.0039 0.0364 0.0268 0.0258 0.1002 0.4609 0.0000
9 H :s 0.0196 0.7630 -0.1308 0.1615 0.0225 0.1708 0.0000
10 H :s 0.0117 -0.3207 -0.1369 0.2768 0.5504 -0.0619 -0.0000
11 H :pz -0.0010 -0.0255 0.0124 -0.0094 -0.0498 -0.0101 -0.0000
Orbital 8 9 10 11
1 Li :s -0.5592 0.0523 -2.7446 2.8668
2 Li :s -2.7533 -0.8234 -6.8023 6.7249
3 Li :s -0.5360 -0.0964 0.6934 -0.4873
4 Li :pz 0.4811 0.3171 -3.7258 3.1500
5 Li :pz -0.1853 0.2657 0.4049 -0.3781
6 Li :dxx 0.8114 0.5058 1.0082 -1.0093
7 Li :dyy 0.8114 0.5058 1.0082 -1.0093
8 Li :dzz 1.0867 0.4953 -0.4585 -0.0693
9 H :s -0.8455 2.2540 0.8522 -0.1164
10 H :s 0.4667 -3.3317 5.1208 -4.9263
11 H :pz -0.0073 -0.1539 0.2738 1.1806
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0559 -1.2733 0.1365 -0.3331
2 Li :px 0.9620 0.8491 -0.0414 0.1277
3 Li :dxz -0.0513 0.1017 0.9999 -0.3453
4 H :px 0.0110 -0.0060 -0.0187 1.0964
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0559 -1.2733 0.1365 -0.3331
2 Li :py 0.9620 0.8491 -0.0414 0.1277
3 Li :dyz -0.0513 0.1017 0.9999 -0.3453
4 H :py 0.0110 -0.0060 -0.0187 1.0964
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:31 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4310
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.9643942708466025
Iter. 1: Coupled cluster CC2 energy : -7.9643932781832918
Iter. 2: Coupled cluster CC2 energy : -7.9644602754085012
Iter. 3: Coupled cluster CC2 energy : -7.9644675037300949
Iter. 4: Coupled cluster CC2 energy : -7.9644660388279487
Iter. 5: Coupled cluster CC2 energy : -7.9644661917233384
Iter. 6: Coupled cluster CC2 energy : -7.9644662031144922
Iter. 7: Coupled cluster CC2 energy : -7.9644662043981356
CC2 energy converged to within 0.10D-07 is -7.964466204398
Final 2-norm of the CC vector function: 7.93655590D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9404708744
Total MP2 energy: -7.9643942708
Total CC2 energy: -7.9644662044
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1517540609 4.1294380570
2 0.2567761410 6.9872342297
3 0.2895872547 7.8800700486
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.812712143481587
@@ 1 2 -7.707690063361963
@@ 1 3 -7.674878949746482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5094 %
Double Excitation Contribution : 3.4906 %
||T1||/||T2|| : 5.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.925826 |
| 1 1 | 3 1 | 3 | | 0.293681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083307 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110823 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077640 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.042724 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.057119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1262 %
Double Excitation Contribution : 2.8738 %
||T1||/||T2|| : 5.8135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.968104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050726 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116544 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053931 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.051061 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.056301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1604 %
Double Excitation Contribution : 3.8396 %
||T1||/||T2|| : 5.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.307481 |
| 1 1 | 3 1 | 3 | | 0.919688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.041900 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090412 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105473 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079799 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.041446 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039190
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1325764215 3.6075879417
2 0.2262912295 6.1576975887
3 0.2895570617 7.8792484573
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.831889782931805
@@ 1 2 -7.738174974917624
@@ 1 3 -7.674909142673894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5149 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4851 %
||T1||/||T2|| : 14.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.884031 |
| 1 1 | 2 1 | 2 | | -0.342490 |
| 1 1 | 3 1 | 3 | | 0.256457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037053 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035738 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021082 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.029399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6209 %
||T1||/||T2|| : 12.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.304783 |
| 1 1 | 2 1 | 2 | | 0.906569 |
| 1 1 | 3 1 | 3 | | 0.225805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053385 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017187 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026000 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028232 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.031421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0910 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9090 %
||T1||/||T2|| : 10.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.322549 |
| 1 1 | 3 1 | 3 | | 0.930076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036411 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.036073 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.050345 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.039583 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.023595 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.030286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903511902 5.1797193709
2 0.2951014923 8.0301200892
3 0.4612317367 12.5507539978
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.774115014214816
@@ 2 2 -7.669364712050303
@@ 2 3 -7.503234467675554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7328 %
Double Excitation Contribution : 4.2672 %
||T1||/||T2|| : 4.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.901498 |
| 2 1 | 2 1 | 2 | | -0.377363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090229 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115425 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083104 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051882 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.061654 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3062 %
Double Excitation Contribution : 3.6938 %
||T1||/||T2|| : 5.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.376662 |
| 2 1 | 2 1 | 2 | | 0.905636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039298 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069868 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.074500 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.084163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.087592 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.062840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0527 %
Double Excitation Contribution : 2.9473 %
||T1||/||T2|| : 5.7384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.983858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.039320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.038611 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.054614 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084150 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.069428 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.057600 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.068638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034335
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1675738616 4.5599167314
2 0.2798361594 7.6147292498
3 0.4159335976 11.3181289298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.796892342804559
@@ 2 2 -7.684630044979823
@@ 2 3 -7.548532606811525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5193 %
||T1||/||T2|| : 13.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.826675 |
| 2 1 | 2 1 | 2 | | -0.521784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026793 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040949 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027859 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021100 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1813 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8187 %
||T1||/||T2|| : 11.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.544895 |
| 2 1 | 2 1 | 2 | | 0.813206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028276 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041197 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026226 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.020211 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021801 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028293 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039205 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026341 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.022882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4206 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5794 %
||T1||/||T2|| : 13.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.252678 |
| 2 1 | 3 1 | 3 | | 0.961178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019573 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018164 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032432 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038275 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030645 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.016643 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015223
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903511902 5.1797193709
2 0.2951014923 8.0301200892
3 0.4612317367 12.5507539978
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.774115014214816
@@ 3 2 -7.669364712050303
@@ 3 3 -7.503234467675556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7328 %
Double Excitation Contribution : 4.2672 %
||T1||/||T2|| : 4.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.901498 |
| 3 1 | 2 1 | 2 | | -0.377363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090229 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115425 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083104 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051882 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.061654 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3062 %
Double Excitation Contribution : 3.6938 %
||T1||/||T2|| : 5.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.376662 |
| 3 1 | 2 1 | 2 | | 0.905636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039298 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069868 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.074500 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.084163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.087592 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.062840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0527 %
Double Excitation Contribution : 2.9473 %
||T1||/||T2|| : 5.7384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.983858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.039320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.038611 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.054614 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084150 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.069428 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.057600 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.068638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034335
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1675738616 4.5599167314
2 0.2798361594 7.6147292498
3 0.4159335976 11.3181289298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.796892342804559
@@ 3 2 -7.684630044979824
@@ 3 3 -7.548532606811528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5193 %
||T1||/||T2|| : 13.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.826675 |
| 3 1 | 2 1 | 2 | | -0.521784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026793 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040949 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027859 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021100 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1813 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8187 %
||T1||/||T2|| : 11.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.544895 |
| 3 1 | 2 1 | 2 | | 0.813206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028276 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041197 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026226 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.020211 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021801 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028293 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039205 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026341 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.022882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4206 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5794 %
||T1||/||T2|| : 13.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.252678 |
| 3 1 | 3 1 | 3 | | 0.961178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019573 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018164 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032432 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038275 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030645 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.016643 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015223
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4472214853 12.1695156638
2 0.7321454839 19.9226920603
3 0.8706136086 23.6906014019
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.517244719083475
@@ 4 2 -7.232320720486556
@@ 4 3 -7.093852595804057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5969 %
Double Excitation Contribution : 4.4031 %
||T1||/||T2|| : 4.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.046636 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043378 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043378 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.056106 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.080772 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.095944 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.095290 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.047016 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.062724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.977737
Printed all double excitations greater than 0.041967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1886 %
Double Excitation Contribution : 99.8114 %
||T1||/||T2|| : 0.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.043429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.043429
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4447076390 12.1011104249
2 0.7315558604 19.9066475891
3 0.8706145560 23.6906271823
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.519758565435368
@@ 4 2 -7.232910343970506
@@ 4 3 -7.093851648390700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4217 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5783 %
||T1||/||T2|| : 13.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.031686 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.043200 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.035426 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.021015 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.030911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0009 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9991 %
||T1||/||T2|| : 0.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.003022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003022
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9644662043981356
Iter. 1: Coupled cluster CCSD energy : -7.9706461786189600
Iter. 2: Coupled cluster CCSD energy : -7.9732479333183957
Iter. 3: Coupled cluster CCSD energy : -7.9733466887022244
Iter. 4: Coupled cluster CCSD energy : -7.9733954621688703
Iter. 5: Coupled cluster CCSD energy : -7.9733915847840375
Iter. 6: Coupled cluster CCSD energy : -7.9733910940808501
Iter. 7: Coupled cluster CCSD energy : -7.9733930282515546
Iter. 8: Coupled cluster CCSD energy : -7.9733934288530657
Iter. 9: Coupled cluster CCSD energy : -7.9733933460871702
Iter. 10: Coupled cluster CCSD energy : -7.9733933028669384
Iter. 11: Coupled cluster CCSD energy : -7.9733933017198453
CCSD energy converged to within 0.10D-07 is -7.973393301720
Final 2-norm of the CC vector function: 2.63557788D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9644662044
Total CCSD energy: -7.9733933017
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428279276 3.8865456136
2 0.2472070089 6.7268448974
3 0.2830916938 7.7033168464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.830565374128699
@@ 1 2 -7.726186292862158
@@ 1 3 -7.690301607928388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5644 %
Double Excitation Contribution : 8.4356 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898499 |
| 1 1 | 3 1 | 3 | | 0.289757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7855 %
Double Excitation Contribution : 7.2145 %
||T1||/||T2|| : 3.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.940905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1043 %
Double Excitation Contribution : 7.8957 %
||T1||/||T2|| : 3.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.312134 |
| 1 1 | 3 1 | 3 | | 0.894009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104346 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.149713 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.121555 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.075170 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.115123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056198
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1299807233 3.5369554006
2 0.2225775866 6.0566442261
3 0.2825472974 7.6885030667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.843412578457391
@@ 1 2 -7.750815715096576
@@ 1 3 -7.690846004333588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.891702 |
| 1 1 | 2 1 | 2 | | -0.310923 |
| 1 1 | 3 1 | 3 | | 0.265668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
||T1||/||T2|| : 8.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251976 |
| 1 1 | 2 1 | 2 | | 0.919701 |
| 1 1 | 3 1 | 3 | | 0.221908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1105 %
||T1||/||T2|| : 6.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.326746 |
| 1 1 | 3 1 | 3 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039527 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055788 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074862 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.060785 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039734 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.058068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812822001 4.9329395981
2 0.2872182653 7.8156065691
3 0.4512595579 12.2793972092
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.792111101593854
@@ 2 2 -7.686175036424260
@@ 2 3 -7.522133743791581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.872007 |
| 2 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.388275 |
| 2 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8464 %
Double Excitation Contribution : 8.1536 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628877957 4.4324023913
2 0.2739636791 7.4549309313
3 0.4096402005 11.1468768842
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.810505506043139
@@ 2 2 -7.699429622630445
@@ 2 3 -7.563753101198342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.830109 |
| 2 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.526551 |
| 2 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
||T1||/||T2|| : 7.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.226350 |
| 2 1 | 3 1 | 3 | | 0.961941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026676
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812822001 4.9329395981
2 0.2872182653 7.8156065691
3 0.4512595579 12.2793972092
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.792111101593854
@@ 3 2 -7.686175036424261
@@ 3 3 -7.522133743791581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.872007 |
| 3 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.388275 |
| 3 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8464 %
Double Excitation Contribution : 8.1536 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628877957 4.4324023913
2 0.2739636791 7.4549309313
3 0.4096402005 11.1468768842
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.810505506043138
@@ 3 2 -7.699429622630444
@@ 3 3 -7.563753101198343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.830109 |
| 3 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.526551 |
| 3 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
||T1||/||T2|| : 7.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.226350 |
| 3 1 | 3 1 | 3 | | 0.961941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026676
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345578607 11.8249209092
2 0.6079711051 16.5437353304
3 0.7096265998 19.3099220528
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.538835441010692
@@ 4 2 -7.365422196585326
@@ 4 3 -7.263766701918954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2670 %
Double Excitation Contribution : 10.7330 %
||T1||/||T2|| : 2.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.188962
Printed all double excitations greater than 0.065523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3325 %
Double Excitation Contribution : 98.6675 %
||T1||/||T2|| : 0.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.115435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.115435
Printed all double excitations greater than 0.198663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.636739 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.293679 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.636740 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.293678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356097740 11.8535449262
2 0.5890377606 16.0285328189
3 0.7146026436 19.4453270929
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.537783527709866
@@ 4 2 -7.384355541083266
@@ 4 3 -7.258790658102827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
||T1||/||T2|| : 7.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
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 : 19.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2190 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7810 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.046799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.635086 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.290283 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.635081 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.290295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009360
Printed all double excitations greater than 0.199781
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9733933017198453
Iter. 1: Coupled cluster CC3 energy : -7.9733933056529951
CC3 energy converged to within 0.10D-07 is -7.973393305653
Final 2-norm of the CC vector function: 1.02534534D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9733933017
Total CC3 energy: -7.9733933057
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.283092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428279322 3.8865457398
2 0.2472070074 6.7268448568
3 0.2830916965 7.7033169196
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.830565373423336
@@ 1 2 -7.726186298288071
@@ 1 3 -7.690301609172893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5644 %
Double Excitation Contribution : 8.4356 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898499 |
| 1 1 | 3 1 | 3 | | 0.289757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7855 %
Double Excitation Contribution : 7.2145 %
||T1||/||T2|| : 3.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.940905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1043 %
Double Excitation Contribution : 7.8957 %
||T1||/||T2|| : 3.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.312134 |
| 1 1 | 3 1 | 3 | | 0.894009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104346 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.149713 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.121555 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.075170 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.115123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056198
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= 0.283092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142828 3.886546
2 0.247207 6.726845
3 0.283092 7.703317
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 -7.690301609172892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5644 %
Double Excitation Contribution : 8.4356 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898499 |
| 1 1 | 3 1 | 3 | | 0.289757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7855 %
Double Excitation Contribution : 7.2145 %
||T1||/||T2|| : 3.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.940905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1043 %
Double Excitation Contribution : 7.8957 %
||T1||/||T2|| : 3.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.312134 |
| 1 1 | 3 1 | 3 | | 0.894009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104346 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.149713 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.121555 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.075170 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.115123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056198
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= 0.247207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142828 3.886546
2 0.247207 6.726845
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 -7.726186298288071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5644 %
Double Excitation Contribution : 8.4356 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898499 |
| 1 1 | 3 1 | 3 | | 0.289757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7855 %
Double Excitation Contribution : 7.2145 %
||T1||/||T2|| : 3.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.940905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053720
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142828 3.886546
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.830565373423336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5644 %
Double Excitation Contribution : 8.4356 %
||T1||/||T2|| : 3.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898499 |
| 1 1 | 3 1 | 3 | | 0.289757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058088
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.282547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1299807237 3.5369554132
2 0.2225775918 6.0566443679
3 0.2825472994 7.6885031224
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.843412581926662
@@ 1 2 -7.750815713821201
@@ 1 3 -7.690846006219648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.891702 |
| 1 1 | 2 1 | 2 | | -0.310923 |
| 1 1 | 3 1 | 3 | | 0.265668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
||T1||/||T2|| : 8.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251976 |
| 1 1 | 2 1 | 2 | | 0.919701 |
| 1 1 | 3 1 | 3 | | 0.221908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1105 %
||T1||/||T2|| : 6.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.326746 |
| 1 1 | 3 1 | 3 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039527 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055788 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074862 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.060785 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039734 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.058068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
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= 0.282547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129981 3.536955
2 0.222578 6.056644
3 0.282547 7.688503
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 -7.690846006219648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.891702 |
| 1 1 | 2 1 | 2 | | -0.310923 |
| 1 1 | 3 1 | 3 | | 0.265668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
||T1||/||T2|| : 8.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251976 |
| 1 1 | 2 1 | 2 | | 0.919701 |
| 1 1 | 3 1 | 3 | | 0.221908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1105 %
||T1||/||T2|| : 6.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.326746 |
| 1 1 | 3 1 | 3 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039527 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055788 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074862 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.060785 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039734 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.058068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
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= 0.222578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129981 3.536955
2 0.222578 6.056644
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.750815713821201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.891702 |
| 1 1 | 2 1 | 2 | | -0.310923 |
| 1 1 | 3 1 | 3 | | 0.265668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5021 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
||T1||/||T2|| : 8.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.251976 |
| 1 1 | 2 1 | 2 | | 0.919701 |
| 1 1 | 3 1 | 3 | | 0.221908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024478
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129981 3.536955
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.843412581926662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
||T1||/||T2|| : 9.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.891702 |
| 1 1 | 2 1 | 2 | | -0.310923 |
| 1 1 | 3 1 | 3 | | 0.265668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021989
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.451260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812822024 4.9329396610
2 0.2872182678 7.8156066369
3 0.4512595601 12.2793972688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.792111103212977
@@ 2 2 -7.686175037866342
@@ 2 3 -7.522133745535013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.872007 |
| 2 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.388275 |
| 2 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8464 %
Double Excitation Contribution : 8.1536 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
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= 0.451260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181282 4.932940
2 0.287218 7.815607
3 0.451260 12.279397
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 -7.522133745535013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.872007 |
| 2 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.388275 |
| 2 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8464 %
Double Excitation Contribution : 8.1536 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
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= 0.287218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181282 4.932940
2 0.287218 7.815607
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.686175037866342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.872007 |
| 2 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.388275 |
| 2 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181282 4.932940
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.792111103212977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.872007 |
| 2 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.409640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628877980 4.4324024533
2 0.2739636810 7.4549309824
3 0.4096402033 11.1468769598
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.810505507696103
@@ 2 2 -7.699429624684460
@@ 2 3 -7.563753102354968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.830109 |
| 2 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.526551 |
| 2 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
||T1||/||T2|| : 7.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.226350 |
| 2 1 | 3 1 | 3 | | 0.961941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026676
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= 0.409640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162888 4.432402
2 0.273964 7.454931
3 0.409640 11.146877
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 -7.563753102354968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.830109 |
| 2 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.526551 |
| 2 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
||T1||/||T2|| : 7.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.226350 |
| 2 1 | 3 1 | 3 | | 0.961941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026676
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= 0.273964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162888 4.432402
2 0.273964 7.454931
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.699429624684459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.830109 |
| 2 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.526551 |
| 2 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162888 4.432402
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.810505507696103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.830109 |
| 2 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.451260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812822024 4.9329396610
2 0.2872182678 7.8156066369
3 0.4512595601 12.2793972688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.792111103212977
@@ 3 2 -7.686175037866341
@@ 3 3 -7.522133745535013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.872007 |
| 3 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.388275 |
| 3 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8464 %
Double Excitation Contribution : 8.1536 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
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= 0.451260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181282 4.932940
2 0.287218 7.815607
3 0.451260 12.279397
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 -7.522133745535013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.872007 |
| 3 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.388275 |
| 3 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8464 %
Double Excitation Contribution : 8.1536 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.956102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
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= 0.287218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181282 4.932940
2 0.287218 7.815607
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.686175037866341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.872007 |
| 3 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7047 %
Double Excitation Contribution : 8.2953 %
||T1||/||T2|| : 3.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.388275 |
| 3 1 | 2 1 | 2 | | 0.874763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181282 4.932940
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.792111103212977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9016 %
Double Excitation Contribution : 9.0984 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.872007 |
| 3 1 | 2 1 | 2 | | -0.381896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.409640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628877980 4.4324024533
2 0.2739636810 7.4549309824
3 0.4096402033 11.1468769598
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.810505507696103
@@ 3 2 -7.699429624684459
@@ 3 3 -7.563753102354968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.830109 |
| 3 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.526551 |
| 3 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
||T1||/||T2|| : 7.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.226350 |
| 3 1 | 3 1 | 3 | | 0.961941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026676
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= 0.409640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162888 4.432402
2 0.273964 7.454931
3 0.409640 11.146877
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 -7.563753102354968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.830109 |
| 3 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.526551 |
| 3 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
||T1||/||T2|| : 7.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.226350 |
| 3 1 | 3 1 | 3 | | 0.961941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026676
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= 0.273964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162888 4.432402
2 0.273964 7.454931
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.699429624684459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.830109 |
| 3 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0638 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
||T1||/||T2|| : 7.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.526551 |
| 3 1 | 2 1 | 2 | | 0.820544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198054
Printed all double excitations greater than 0.027829
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162888 4.432402
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.810505507696103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
||T1||/||T2|| : 7.8764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.830109 |
| 3 1 | 2 1 | 2 | | -0.510611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025190
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.709627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345578632 11.8249209760
2 0.6079711090 16.5437354353
3 0.7096266037 19.3099221598
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.538835442489805
@@ 4 2 -7.365422196660979
@@ 4 3 -7.263766701918958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2670 %
Double Excitation Contribution : 10.7330 %
||T1||/||T2|| : 2.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.944812
Printed all double excitations greater than 0.065523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3325 %
Double Excitation Contribution : 98.6675 %
||T1||/||T2|| : 0.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.115435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.115435
Printed all double excitations greater than 0.198663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.636739 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.293679 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.636740 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.293678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.709627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434558 11.824921
2 0.607971 16.543735
3 0.709627 19.309922
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.263766701918958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2670 %
Double Excitation Contribution : 10.7330 %
||T1||/||T2|| : 2.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.944812
Printed all double excitations greater than 0.065523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3325 %
Double Excitation Contribution : 98.6675 %
||T1||/||T2|| : 0.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.115435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.023087
Printed all double excitations greater than 0.198663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.636739 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.293679 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.636740 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.293678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.607971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434558 11.824921
2 0.607971 16.543735
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.365422196660978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2670 %
Double Excitation Contribution : 10.7330 %
||T1||/||T2|| : 2.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.944812
Printed all double excitations greater than 0.065523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3325 %
Double Excitation Contribution : 98.6675 %
||T1||/||T2|| : 0.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.115435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.023087
Printed all double excitations greater than 0.198663
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434558 11.824921
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.538835442489805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2670 %
Double Excitation Contribution : 10.7330 %
||T1||/||T2|| : 2.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.944812
Printed all double excitations greater than 0.065523
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.714603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356097764 11.8535449901
2 0.5890377646 16.0285329259
3 0.7146026476 19.4453272003
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.537783529293336
@@ 4 2 -7.384355541083272
@@ 4 3 -7.258790658090266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
||T1||/||T2|| : 7.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990046
Printed all double excitations greater than 0.028148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
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 : 19.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2190 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7810 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.046799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.635086 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.290283 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.635081 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.290295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.046799
Printed all double excitations greater than 0.199781
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= 0.714603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435610 11.853545
2 0.589038 16.028533
3 0.714603 19.445327
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.258790658090266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
||T1||/||T2|| : 7.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990046
Printed all double excitations greater than 0.028148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
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 : 19.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2190 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7810 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.046799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.635086 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.290283 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.635081 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.290295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009360
Printed all double excitations greater than 0.199781
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= 0.589038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435610 11.853545
2 0.589038 16.028533
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.384355541083273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
||T1||/||T2|| : 7.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990046
Printed all double excitations greater than 0.028148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
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= 0.435610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435610 11.853545
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.537783529293336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
||T1||/||T2|| : 7.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990046
Printed all double excitations greater than 0.028148
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9404708744
Total MP2 energy: -7.9643942708
Total CC2 energy: -7.9644662044
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1517541 | 4.12944 | 33306.166 | 96.51 |
| ^1A1 | 2 | 0.2567761 | 6.98723 | 56355.848 | 97.13 |
| ^1A1 | 3 | 0.2895873 | 7.88007 | 63557.055 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1325764 | 3.60759 | 29097.161 | 99.51 |
| ^3A1 | 2 | 0.2262912 | 6.15770 | 49665.184 | 99.38 |
| ^3A1 | 3 | 0.2895571 | 7.87925 | 63550.429 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1903512 | 5.17972 | 41777.257 | 95.73 |
| ^1B1 | 2 | 0.2951015 | 8.03012 | 64767.291 | 96.31 |
| ^1B1 | 3 | 0.4612317 | 12.55075 | 101228.664 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1675739 | 4.55992 | 36778.211 | 99.48 |
| ^3B1 | 2 | 0.2798362 | 7.61473 | 61416.937 | 99.18 |
| ^3B1 | 3 | 0.4159336 | 11.31813 | 91286.872 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1903512 | 5.17972 | 41777.257 | 95.73 |
| ^1B2 | 2 | 0.2951015 | 8.03012 | 64767.291 | 96.31 |
| ^1B2 | 3 | 0.4612317 | 12.55075 | 101228.664 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1675739 | 4.55992 | 36778.211 | 99.48 |
| ^3B2 | 2 | 0.2798362 | 7.61473 | 61416.937 | 99.18 |
| ^3B2 | 3 | 0.4159336 | 11.31813 | 91286.872 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4472215 | 12.16952 | 98153.770 | 95.60 |
| ^1A2 | 2 | 0.7321455 | 19.92269 | 160687.359 | 0.19 |
| ^1A2 | 3 | 0.8706136 | 23.69060 | 191077.599 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4447076 | 12.10111 | 97602.044 | 99.42 |
| ^3A2 | 2 | 0.7315559 | 19.90665 | 160557.951 | 0.00 |
| ^3A2 | 3 | 0.8706146 | 23.69063 | 191077.807 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8127121435
2 ^1A1 -7.7076900634
3 ^1A1 -7.6748789497
1 ^3A1 -7.8318897829
2 ^3A1 -7.7381749749
3 ^3A1 -7.6749091427
1 ^1B1 -7.7741150142
2 ^1B1 -7.6693647121
3 ^1B1 -7.5032344677
1 ^3B1 -7.7968923428
2 ^3B1 -7.6846300450
3 ^3B1 -7.5485326068
1 ^1B2 -7.7741150142
2 ^1B2 -7.6693647121
3 ^1B2 -7.5032344677
1 ^3B2 -7.7968923428
2 ^3B2 -7.6846300450
3 ^3B2 -7.5485326068
1 ^1A2 -7.5172447191
2 ^1A2 -7.2323207205
3 ^1A2 -7.0938525958
1 ^3A2 -7.5197585654
2 ^3A2 -7.2329103440
3 ^3A2 -7.0938516484
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9644662044
Total CCSD energy: -7.9733933017
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1428279 | 3.88655 | 31347.106 | 91.56 |
| ^1A1 | 2 | 0.2472070 | 6.72684 | 54255.667 | 92.79 |
| ^1A1 | 3 | 0.2830917 | 7.70332 | 62131.445 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1299807 | 3.53696 | 28527.471 | 98.79 |
| ^3A1 | 2 | 0.2225776 | 6.05664 | 48850.133 | 98.50 |
| ^3A1 | 3 | 0.2825473 | 7.68850 | 62011.963 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
| ^1B1 | 2 | 0.2872183 | 7.81561 | 63037.122 | 91.70 |
| ^1B1 | 3 | 0.4512596 | 12.27940 | 99040.024 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
| ^3B1 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
| ^3B1 | 3 | 0.4096402 | 11.14688 | 89905.631 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
| ^1B2 | 2 | 0.2872183 | 7.81561 | 63037.122 | 91.70 |
| ^1B2 | 3 | 0.4512596 | 12.27940 | 99040.024 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
| ^3B2 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
| ^3B2 | 3 | 0.4096402 | 11.14688 | 89905.631 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4345579 | 11.82492 | 95374.425 | 89.27 |
| ^1A2 | 2 | 0.6079711 | 16.54374 | 133434.233 | 1.33 |
| ^1A2 | 3 | 0.7096266 | 19.30992 | 155745.035 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4356098 | 11.85354 | 95605.294 | 98.02 |
| ^3A2 | 2 | 0.5890378 | 16.02853 | 129278.844 | 0.00 |
| ^3A2 | 3 | 0.7146026 | 19.44533 | 156837.150 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8305653741
2 ^1A1 -7.7261862929
3 ^1A1 -7.6903016079
1 ^3A1 -7.8434125785
2 ^3A1 -7.7508157151
3 ^3A1 -7.6908460043
1 ^1B1 -7.7921111016
2 ^1B1 -7.6861750364
3 ^1B1 -7.5221337438
1 ^3B1 -7.8105055060
2 ^3B1 -7.6994296226
3 ^3B1 -7.5637531012
1 ^1B2 -7.7921111016
2 ^1B2 -7.6861750364
3 ^1B2 -7.5221337438
1 ^3B2 -7.8105055060
2 ^3B2 -7.6994296226
3 ^3B2 -7.5637531012
1 ^1A2 -7.5388354410
2 ^1A2 -7.3654221966
3 ^1A2 -7.2637667019
1 ^3A2 -7.5377835277
2 ^3A2 -7.3843555411
3 ^3A2 -7.2587906581
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9733933017
Total CC3 energy: -7.9733933057
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1428279 | 3.88655 | 31347.107 | 91.56 |
| ^1A1 | 2 | 0.2472070 | 6.72684 | 54255.666 | 92.79 |
| ^1A1 | 3 | 0.2830917 | 7.70332 | 62131.445 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1299807 | 3.53696 | 28527.471 | 98.79 |
| ^3A1 | 2 | 0.2225776 | 6.05664 | 48850.134 | 98.50 |
| ^3A1 | 3 | 0.2825473 | 7.68850 | 62011.964 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
| ^1B1 | 2 | 0.2872183 | 7.81561 | 63037.123 | 91.70 |
| ^1B1 | 3 | 0.4512596 | 12.27940 | 99040.025 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
| ^3B1 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
| ^3B1 | 3 | 0.4096402 | 11.14688 | 89905.632 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
| ^1B2 | 2 | 0.2872183 | 7.81561 | 63037.123 | 91.70 |
| ^1B2 | 3 | 0.4512596 | 12.27940 | 99040.025 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
| ^3B2 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
| ^3B2 | 3 | 0.4096402 | 11.14688 | 89905.632 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4345579 | 11.82492 | 95374.426 | 89.27 |
| ^1A2 | 2 | 0.6079711 | 16.54374 | 133434.234 | 1.33 |
| ^1A2 | 3 | 0.7096266 | 19.30992 | 155745.036 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4356098 | 11.85354 | 95605.294 | 98.02 |
| ^3A2 | 2 | 0.5890378 | 16.02853 | 129278.845 | 0.00 |
| ^3A2 | 3 | 0.7146026 | 19.44533 | 156837.151 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8305653734
2 ^1A1 -7.7261862983
3 ^1A1 -7.6903016092
1 ^3A1 -7.8434125819
2 ^3A1 -7.7508157138
3 ^3A1 -7.6908460062
1 ^1B1 -7.7921111032
2 ^1B1 -7.6861750379
3 ^1B1 -7.5221337455
1 ^3B1 -7.8105055077
2 ^3B1 -7.6994296247
3 ^3B1 -7.5637531024
1 ^1B2 -7.7921111032
2 ^1B2 -7.6861750379
3 ^1B2 -7.5221337455
1 ^3B2 -7.8105055077
2 ^3B2 -7.6994296247
3 ^3B2 -7.5637531024
1 ^1A2 -7.5388354425
2 ^1A2 -7.3654221967
3 ^1A2 -7.2637667019
1 ^3A2 -7.5377835293
2 ^3A2 -7.3843555411
3 ^3A2 -7.2587906581
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 115.314 16.100
Date and time (Linux) : Wed Oct 9 17:21:47 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 55 seconds
Total wall time used in DALTON: 16.15 seconds
Date and time (Linux) : Wed Oct 9 17:21:47 2019
Host name : nazare066.cluster
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