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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 17:21:22 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.22608717 Isotope 1
1 : 0.00000000 0.00000000 1.57391283 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2260871678
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.799541 0.000000 1.000000 0.000000
IC 0.799541 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 632086.66 MHz ( 21.084141 cm-1)
@ Nuclear repulsion energy : 1.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.89565133 2.27651846 7.59364819
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.527582 -0.549509 -0.159752 -0.067156
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:22 2019
Host name : nazare070.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 -7.82659557949 5.18D-01 -7.83D+00 2 0 0 0
Virial theorem: -V/T = 1.903964
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.85175357146 1.41D-01 -2.52D-02 2 0 0 0
Virial theorem: -V/T = 1.929654
@ MULPOP Li -0.13; H 0.13;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.85512114191 3.85D-02 -3.37D-03 2 0 0 0
Virial theorem: -V/T = 1.935139
@ MULPOP Li -0.31; H 0.31;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.85575126869 1.26D-02 -6.30D-04 2 0 0 0
Virial theorem: -V/T = 1.936136
@ MULPOP Li -0.32; H 0.32;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.85585093383 2.86D-03 -9.97D-05 2 0 0 0
Virial theorem: -V/T = 1.936391
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 6 -7.85585682074 3.36D-04 -5.89D-06 2 0 0 0
Virial theorem: -V/T = 1.936425
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 7 -7.85585688275 3.10D-05 -6.20D-08 2 0 0 0
Virial theorem: -V/T = 1.936439
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 8 -7.85585688305 4.59D-06 -2.98D-10 2 0 0 0
Virial theorem: -V/T = 1.936439
@ MULPOP Li -0.32; H 0.32;
-----------------------------------------------------------------------------
@ 9 -7.85585688306 5.99D-07 -5.79D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.855856883058 5.99D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.44828643 -0.32116075 0.00783902 0.09302692 0.14720867
0.33915093 0.37688776 0.66974482 0.90652978 1.50339485
2.56070293
2 B1 0.04625775 0.18365252 0.37176632 1.78041685
3 B2 0.04625775 0.18365252 0.37176632 1.78041685
4 A2 0.37688776
E(LUMO) : 0.00783902 au (symmetry 1)
- E(HOMO) : -0.32116075 au (symmetry 1)
------------------------------------------
gap : 0.32899977 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.018 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.855856883058
@ Nuclear repulsion: 1.666666666667
@ Electronic energy: -9.522523549725
@ Final gradient norm: 0.000000599193
Date and time (Linux) : Wed Oct 9 17:21:22 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9860 -0.0247 -0.0404 0.0499 -0.0902 0.0409 0.0000
2 Li :s -0.0201 0.5903 0.0576 0.1476 -0.5985 0.0850 -0.0000
3 Li :s -0.0004 0.0047 0.8915 -0.7659 1.4424 -0.3056 -0.0000
4 Li :pz -0.0130 0.4827 -0.1222 0.4751 0.9883 0.2284 0.0000
5 Li :pz 0.0042 -0.0643 -0.5125 -1.0630 -0.4136 -0.1753 -0.0000
6 Li :dxx 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 -0.5000
7 Li :dyy 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 0.5000
8 Li :dzz 0.0003 0.0357 0.0091 0.0404 -0.1492 -0.4713 0.0000
9 H :s 0.0414 0.8358 -0.1564 0.1744 -0.0800 -0.1939 0.0000
10 H :s -0.0104 -0.5079 -0.1151 0.1137 -0.4875 0.2283 -0.0000
11 H :pz -0.0032 -0.0315 0.0171 -0.0147 0.0546 0.0214 0.0000
Orbital 8 9 10 11
1 Li :s 0.3523 0.3102 -2.7045 4.7250
2 Li :s 2.2058 1.6005 -7.0449 10.7377
3 Li :s 0.5825 0.1459 0.8547 -1.0814
4 Li :pz -0.6183 0.0475 -2.9905 4.0666
5 Li :pz 0.2445 -0.2903 0.4139 -0.5709
6 Li :dxx -0.6980 -0.6858 0.9716 -1.4670
7 Li :dyy -0.6980 -0.6858 0.9716 -1.4670
8 Li :dzz -0.9935 -0.5739 -0.0621 -0.4361
9 H :s 0.9643 -2.3284 0.5930 -0.3095
10 H :s -0.4677 2.9232 4.6000 -7.0328
11 H :pz 0.0142 0.1690 0.7433 0.9173
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0523 1.2758 0.1283 -0.4131
2 Li :px 0.9640 -0.8486 -0.0353 0.1716
3 Li :dxz -0.0523 -0.0925 1.0006 -0.3391
4 H :px 0.0137 0.0008 -0.0194 1.1121
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0523 1.2758 0.1283 -0.4131
2 Li :py 0.9640 -0.8486 -0.0353 0.1716
3 Li :dyz -0.0523 -0.0925 1.0006 -0.3391
4 H :py 0.0137 0.0008 -0.0194 1.1121
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:22 2019
Host name : nazare070.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 -2.4483
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 : -7.8806047623953024
Iter. 1: Coupled cluster CC2 energy : -7.8806039688027205
Iter. 2: Coupled cluster CC2 energy : -7.8806600813825005
Iter. 3: Coupled cluster CC2 energy : -7.8806669429428906
Iter. 4: Coupled cluster CC2 energy : -7.8806657056334348
Iter. 5: Coupled cluster CC2 energy : -7.8806659088023396
Iter. 6: Coupled cluster CC2 energy : -7.8806659281616769
Iter. 7: Coupled cluster CC2 energy : -7.8806659303659421
CC2 energy converged to within 0.10D-07 is -7.880665930366
Final 2-norm of the CC vector function: 1.17746134D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8558568831
Total MP2 energy: -7.8806047624
Total CC2 energy: -7.8806659304
+--------------------------------------------+
! 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 0.1465528785 3.9879066831
2 0.2541703767 6.9163277746
3 0.2834806996 7.7139022319
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.734113051895402
@@ 1 2 -7.626495553688312
@@ 1 3 -7.597185230804645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7123 %
Double Excitation Contribution : 3.2877 %
||T1||/||T2|| : 5.4237
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 | | 0.914851 |
| 1 1 | 3 1 | 3 | | -0.321485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076721 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076548 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055116 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.050813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution : 3.0411 %
||T1||/||T2|| : 5.6464
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 | | 0.965840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050304 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115036 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054271 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.067327 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.053799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2116 %
Double Excitation Contribution : 3.7884 %
||T1||/||T2|| : 5.0395
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 | | 0.336145 |
| 1 1 | 3 1 | 3 | | 0.909827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041261 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046846 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084630 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.099399 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077271 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.056060 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038928
--------------------------
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 0.1267505341 3.4490574810
2 0.2241679723 6.0999208214
3 0.2830032726 7.7009107823
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.753915396308719
@@ 1 2 -7.656497958082713
@@ 1 3 -7.597662657807233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5258 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4742 %
||T1||/||T2|| : 14.4865
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 | | 0.872420 |
| 1 1 | 2 1 | 2 | | -0.352924 |
| 1 1 | 3 1 | 3 | | -0.282489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034083 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034542 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027003 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6555 %
||T1||/||T2|| : 12.3108
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 | | 0.303757 |
| 1 1 | 2 1 | 2 | | 0.899568 |
| 1 1 | 3 1 | 3 | | -0.246905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052411 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016633 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026458 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.035384 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.029446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8970 %
||T1||/||T2|| : 10.5113
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 | | 0.355284 |
| 1 1 | 3 1 | 3 | | 0.915664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037606 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.032997 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.047597 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037932 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.030249 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.027200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
*******************************************************************************
--------------------------
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 0.1881066949 5.1186435477
2 0.2917273428 7.9383048083
3 0.4601912928 12.5224420777
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.692559235452847
@@ 2 2 -7.588938587609746
@@ 2 3 -7.420474637593263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8091 %
Double Excitation Contribution : 4.1909 %
||T1||/||T2|| : 4.7813
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 | | 0.891013 |
| 2 1 | 2 1 | 2 | | 0.403208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086733 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110458 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081004 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.065823 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.057304 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3872 %
Double Excitation Contribution : 3.6128 %
||T1||/||T2|| : 5.1652
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 | | -0.400519 |
| 2 1 | 2 1 | 2 | | 0.896144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042627 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071258 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.039504 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.068859 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078999 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.082766 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.046260 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.058388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0483 %
Double Excitation Contribution : 2.9517 %
||T1||/||T2|| : 5.7340
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 | | 0.984330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.034685 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.035195 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052287 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084729 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.065173 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.074321 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.066188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034361
*******************************************************************************
--------------------------
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 0.1621152914 4.4113814814
2 0.2750645601 7.4848874264
3 0.4168768584 11.3437963634
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.718550638934993
@@ 2 2 -7.605601370303908
@@ 2 3 -7.463789071922172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5080 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4920 %
||T1||/||T2|| : 14.2209
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 | | 0.800161 |
| 2 1 | 2 1 | 2 | | 0.563418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024641 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037911 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026283 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026335 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.023697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1567 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8433 %
||T1||/||T2|| : 10.8435
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 | | -0.583301 |
| 2 1 | 2 1 | 2 | | 0.789265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029362 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042265 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027584 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027105 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021993 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026515 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036810 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024644 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.022360 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.019947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4351 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5649 %
||T1||/||T2|| : 13.2669
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 | | -0.239886 |
| 2 1 | 3 1 | 3 | | 0.965031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017776 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017167 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031308 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037425 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030341 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.023312 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015032
*******************************************************************************
--------------------------
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 0.1881066949 5.1186435477
2 0.2917273428 7.9383048083
3 0.4601912928 12.5224420777
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.692559235452848
@@ 3 2 -7.588938587609748
@@ 3 3 -7.420474637593263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8091 %
Double Excitation Contribution : 4.1909 %
||T1||/||T2|| : 4.7813
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 | | 0.891013 |
| 3 1 | 2 1 | 2 | | 0.403208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086733 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110458 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081004 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.065823 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.057304 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3872 %
Double Excitation Contribution : 3.6128 %
||T1||/||T2|| : 5.1652
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 | | -0.400519 |
| 3 1 | 2 1 | 2 | | 0.896144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042627 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071258 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.039504 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.068859 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078999 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.082766 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.046260 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.058388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0483 %
Double Excitation Contribution : 2.9517 %
||T1||/||T2|| : 5.7340
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 | | 0.984330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.034685 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.035195 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052287 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084729 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.065173 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.074321 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.066188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034361
*******************************************************************************
--------------------------
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 0.1621152914 4.4113814814
2 0.2750645601 7.4848874264
3 0.4168768584 11.3437963634
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.718550638934993
@@ 3 2 -7.605601370303910
@@ 3 3 -7.463789071922172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5080 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4920 %
||T1||/||T2|| : 14.2209
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 | | 0.800161 |
| 3 1 | 2 1 | 2 | | 0.563418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024641 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037911 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026283 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026335 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.023697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1567 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8433 %
||T1||/||T2|| : 10.8435
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 | | -0.583301 |
| 3 1 | 2 1 | 2 | | 0.789265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029362 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042265 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027584 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027105 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021993 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026515 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036810 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024644 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.022360 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.019947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4351 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5649 %
||T1||/||T2|| : 13.2669
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 | | -0.239886 |
| 3 1 | 3 1 | 3 | | 0.965031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017776 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017167 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031308 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037425 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030341 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.023312 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015032
*******************************************************************************
--------------------------
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 0.4441100147 12.0848482420
2 0.7354083537 20.0114792631
3 0.8722317795 23.7346340722
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.436555915646442
@@ 4 2 -7.145257576689364
@@ 4 3 -7.008434150861963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6351 %
Double Excitation Contribution : 4.3649 %
||T1||/||T2|| : 4.6808
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 | | 0.977932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045428 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044313 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.044313 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059036 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077226 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.093023 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.092160 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.061551 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.059007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.977932
Printed all double excitations greater than 0.041785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1786 %
Double Excitation Contribution : 99.8214 %
||T1||/||T2|| : 0.0423
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 | | 0.042262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.042262
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 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 0.4409619049 11.9991838171
2 0.7348370092 19.9959321898
3 0.8722339101 23.7346920483
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.439704025431292
@@ 4 2 -7.145828921137930
@@ 4 3 -7.008432020278542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4389 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5611 %
||T1||/||T2|| : 13.3129
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 | | 0.997191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029815 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041478 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033962 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.028018 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.028808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 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 : 23.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9980 %
||T1||/||T2|| : 0.0045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.004482 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000896
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.8806659303659421
Iter. 1: Coupled cluster CCSD energy : -7.8873080058231357
Iter. 2: Coupled cluster CCSD energy : -7.8902511921820357
Iter. 3: Coupled cluster CCSD energy : -7.8903613138332842
Iter. 4: Coupled cluster CCSD energy : -7.8904116447340913
Iter. 5: Coupled cluster CCSD energy : -7.8904095400840095
Iter. 6: Coupled cluster CCSD energy : -7.8904095966261885
Iter. 7: Coupled cluster CCSD energy : -7.8904118316103826
Iter. 8: Coupled cluster CCSD energy : -7.8904121965845180
Iter. 9: Coupled cluster CCSD energy : -7.8904120820865344
Iter. 10: Coupled cluster CCSD energy : -7.8904120135351379
Iter. 11: Coupled cluster CCSD energy : -7.8904120091653329
CCSD energy converged to within 0.10D-07 is -7.890412009165
Final 2-norm of the CC vector function: 2.90538151D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8806659304
Total CCSD energy: -7.8904120092
+--------------------------------------------+
! 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 0.1377841601 3.7492977187
2 0.2440691226 6.6414586681
3 0.2770299545 7.5383685294
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.752627849060074
@@ 1 2 -7.646342886592404
@@ 1 3 -7.613382054672451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5374 %
Double Excitation Contribution : 8.4626 %
||T1||/||T2|| : 3.2889
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 | | 0.887651 |
| 1 1 | 3 1 | 3 | | -0.313770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2548 %
Double Excitation Contribution : 7.7452 %
||T1||/||T2|| : 3.4513
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 | | 0.935512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9489 %
Double Excitation Contribution : 8.0511 %
||T1||/||T2|| : 3.3794
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 | | 0.336819 |
| 1 1 | 3 1 | 3 | | 0.882612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
--------------------------
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 0.1247210495 3.3938323976
2 0.2199870982 5.9861534510
3 0.2761920619 7.5155683134
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.765690959643724
@@ 1 2 -7.670424910941419
@@ 1 3 -7.614219947217824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
||T1||/||T2|| : 9.0326
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 | | 0.880595 |
| 1 1 | 2 1 | 2 | | -0.321664 |
| 1 1 | 3 1 | 3 | | -0.289934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
||T1||/||T2|| : 7.7481
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 | | 0.251923 |
| 1 1 | 2 1 | 2 | | 0.912843 |
| 1 1 | 3 1 | 3 | | -0.240857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8409 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1591 %
||T1||/||T2|| : 6.7317
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 | | 0.355503 |
| 1 1 | 3 1 | 3 | | 0.907093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
*******************************************************************************
--------------------------
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 0.1787328972 4.8635695379
2 0.2840720641 7.7299940803
3 0.4493108168 12.2263692656
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.711679111921894
@@ 2 2 -7.606339945036947
@@ 2 3 -7.441101192367960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 2 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 2 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3310 %
Double Excitation Contribution : 8.6690 %
||T1||/||T2|| : 3.2458
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 | | 0.953945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
*******************************************************************************
--------------------------
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 0.1579838913 4.2989603640
2 0.2692615163 7.3269785718
3 0.4104311078 11.1683985667
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.732428117907022
@@ 2 2 -7.621150492910749
@@ 2 3 -7.479980901343190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 2 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 2 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
||T1||/||T2|| : 7.2740
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 | | -0.215652 |
| 2 1 | 3 1 | 3 | | 0.964366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027239
*******************************************************************************
--------------------------
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 0.1787328972 4.8635695379
2 0.2840720641 7.7299940803
3 0.4493108168 12.2263692656
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.711679111921895
@@ 3 2 -7.606339945036946
@@ 3 3 -7.441101192367960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 3 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 3 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3310 %
Double Excitation Contribution : 8.6690 %
||T1||/||T2|| : 3.2458
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 | | 0.953945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
*******************************************************************************
--------------------------
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 0.1579838913 4.2989603640
2 0.2692615163 7.3269785718
3 0.4104311078 11.1683985667
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.732428117907021
@@ 3 2 -7.621150492910749
@@ 3 3 -7.479980901343189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 3 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 3 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
||T1||/||T2|| : 7.2740
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 | | -0.215652 |
| 3 1 | 3 1 | 3 | | 0.964366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027239
*******************************************************************************
--------------------------
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 0.4303577262 11.7106294349
2 0.5947606426 16.1842603577
3 0.7018190876 19.0974688392
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.460054282981730
@@ 4 2 -7.295651366604536
@@ 4 3 -7.188592921541017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3985 %
Double Excitation Contribution : 11.6015 %
||T1||/||T2|| : 2.7604
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 | | 0.940205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.940205
Printed all double excitations greater than 0.068122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9017 %
Double Excitation Contribution : 98.0983 %
||T1||/||T2|| : 0.1392
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 | | -0.137902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.027580
Printed all double excitations greater than 0.198089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0975 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 | -0.646266 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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 0.4320710165 11.7572504368
2 0.5739351683 15.6175703756
3 0.7067815283 19.2325037191
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.458340992633129
@@ 4 2 -7.316476840888803
@@ 4 3 -7.183630480863540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
||T1||/||T2|| : 6.9606
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 | | 0.989837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989837
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6176 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 | -0.438902 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
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 : 19.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2456 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7544 %
||T1||/||T2|| : 0.0496
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 | | 0.049558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.049558
Printed all double excitations greater than 0.199754
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 : -7.8904120091653329
Iter. 1: Coupled cluster CC3 energy : -7.8904120129827469
CC3 energy converged to within 0.10D-07 is -7.890412012983
Final 2-norm of the CC vector function: 1.27293485D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8904120092
Total CC3 energy: -7.8904120130
+--------------------------------------------+
! 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= 0.277030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1377841625 3.7492977837
2 0.2440691186 6.6414585597
3 0.2770299568 7.5383685929
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.752627850486560
@@ 1 2 -7.646342894394006
@@ 1 3 -7.613382056155017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5374 %
Double Excitation Contribution : 8.4626 %
||T1||/||T2|| : 3.2889
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 | | 0.887651 |
| 1 1 | 3 1 | 3 | | -0.313770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2548 %
Double Excitation Contribution : 7.7452 %
||T1||/||T2|| : 3.4513
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 | | 0.935512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9489 %
Double Excitation Contribution : 8.0511 %
||T1||/||T2|| : 3.3794
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 | | 0.336819 |
| 1 1 | 3 1 | 3 | | 0.882612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
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= 0.277030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137784 3.749298
2 0.244069 6.641459
3 0.277030 7.538369
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 -7.613382056155018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5374 %
Double Excitation Contribution : 8.4626 %
||T1||/||T2|| : 3.2889
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 | | 0.887651 |
| 1 1 | 3 1 | 3 | | -0.313770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2548 %
Double Excitation Contribution : 7.7452 %
||T1||/||T2|| : 3.4513
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 | | 0.935512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9489 %
Double Excitation Contribution : 8.0511 %
||T1||/||T2|| : 3.3794
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 | | 0.336819 |
| 1 1 | 3 1 | 3 | | 0.882612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
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= 0.244069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137784 3.749298
2 0.244069 6.641459
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 -7.646342894394006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5374 %
Double Excitation Contribution : 8.4626 %
||T1||/||T2|| : 3.2889
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 | | 0.887651 |
| 1 1 | 3 1 | 3 | | -0.313770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2548 %
Double Excitation Contribution : 7.7452 %
||T1||/||T2|| : 3.4513
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 | | 0.935512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055661
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137784 3.749298
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 -7.752627850486560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5374 %
Double Excitation Contribution : 8.4626 %
||T1||/||T2|| : 3.2889
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 | | 0.887651 |
| 1 1 | 3 1 | 3 | | -0.313770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058181
--------------------------
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= 0.276192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1247210506 3.3938324273
2 0.2199871027 5.9861535722
3 0.2761920623 7.5155683242
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.765690962368325
@@ 1 2 -7.670424910304292
@@ 1 3 -7.614219950636822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
||T1||/||T2|| : 9.0326
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 | | 0.880595 |
| 1 1 | 2 1 | 2 | | -0.321664 |
| 1 1 | 3 1 | 3 | | -0.289934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
||T1||/||T2|| : 7.7481
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 | | 0.251923 |
| 1 1 | 2 1 | 2 | | 0.912843 |
| 1 1 | 3 1 | 3 | | -0.240857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8409 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1591 %
||T1||/||T2|| : 6.7317
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 | | 0.355503 |
| 1 1 | 3 1 | 3 | | 0.907093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
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= 0.276192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124721 3.393832
2 0.219987 5.986154
3 0.276192 7.515568
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 -7.614219950636822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
||T1||/||T2|| : 9.0326
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 | | 0.880595 |
| 1 1 | 2 1 | 2 | | -0.321664 |
| 1 1 | 3 1 | 3 | | -0.289934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
||T1||/||T2|| : 7.7481
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 | | 0.251923 |
| 1 1 | 2 1 | 2 | | 0.912843 |
| 1 1 | 3 1 | 3 | | -0.240857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8409 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1591 %
||T1||/||T2|| : 6.7317
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 | | 0.355503 |
| 1 1 | 3 1 | 3 | | 0.907093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029388
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= 0.219987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124721 3.393832
2 0.219987 5.986154
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 -7.670424910304292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
||T1||/||T2|| : 9.0326
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 | | 0.880595 |
| 1 1 | 2 1 | 2 | | -0.321664 |
| 1 1 | 3 1 | 3 | | -0.289934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
||T1||/||T2|| : 7.7481
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 | | 0.251923 |
| 1 1 | 2 1 | 2 | | 0.912843 |
| 1 1 | 3 1 | 3 | | -0.240857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025600
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124721 3.393832
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 -7.765690962368325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
||T1||/||T2|| : 9.0326
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 | | 0.880595 |
| 1 1 | 2 1 | 2 | | -0.321664 |
| 1 1 | 3 1 | 3 | | -0.289934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
*******************************************************************************
--------------------------
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= 0.449311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787328993 4.8635695943
2 0.2840720665 7.7299941437
3 0.4493108188 12.2263693205
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.711679113665959
@@ 2 2 -7.606339946523805
@@ 2 3 -7.441101194165368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 2 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 2 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3310 %
Double Excitation Contribution : 8.6690 %
||T1||/||T2|| : 3.2458
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 | | 0.953945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
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= 0.449311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178733 4.863570
2 0.284072 7.729994
3 0.449311 12.226369
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 -7.441101194165368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 2 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 2 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3310 %
Double Excitation Contribution : 8.6690 %
||T1||/||T2|| : 3.2458
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 | | 0.953945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
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= 0.284072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178733 4.863570
2 0.284072 7.729994
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 -7.606339946523805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 2 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 2 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178733 4.863570
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 -7.711679113665960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 2 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
*******************************************************************************
--------------------------
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= 0.410431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1579838924 4.2989603941
2 0.2692615164 7.3269785753
3 0.4104311090 11.1683985976
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.732428120619964
@@ 2 2 -7.621150496597675
@@ 2 3 -7.479980904023511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 2 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 2 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
||T1||/||T2|| : 7.2740
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 | | -0.215652 |
| 2 1 | 3 1 | 3 | | 0.964366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027239
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= 0.410431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157984 4.298960
2 0.269262 7.326979
3 0.410431 11.168399
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 -7.479980904023511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 2 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 2 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
||T1||/||T2|| : 7.2740
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 | | -0.215652 |
| 2 1 | 3 1 | 3 | | 0.964366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027239
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= 0.269262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157984 4.298960
2 0.269262 7.326979
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 -7.621150496597675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 2 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 2 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157984 4.298960
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 -7.732428120619964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 2 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
*******************************************************************************
--------------------------
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= 0.449311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787328993 4.8635695943
2 0.2840720665 7.7299941437
3 0.4493108188 12.2263693205
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.711679113665960
@@ 3 2 -7.606339946523806
@@ 3 3 -7.441101194165368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 3 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 3 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3310 %
Double Excitation Contribution : 8.6690 %
||T1||/||T2|| : 3.2458
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 | | 0.953945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
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= 0.449311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178733 4.863570
2 0.284072 7.729994
3 0.449311 12.226369
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 -7.441101194165368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 3 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 3 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3310 %
Double Excitation Contribution : 8.6690 %
||T1||/||T2|| : 3.2458
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 | | 0.953945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
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= 0.284072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178733 4.863570
2 0.284072 7.729994
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 -7.606339946523806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 3 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
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 | | -0.407360 |
| 3 1 | 2 1 | 2 | | 0.865527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178733 4.863570
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 -7.711679113665960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6131 %
Double Excitation Contribution : 9.3869 %
||T1||/||T2|| : 3.1070
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 | | 0.860995 |
| 3 1 | 2 1 | 2 | | 0.403331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
*******************************************************************************
--------------------------
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= 0.410431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1579838924 4.2989603941
2 0.2692615164 7.3269785753
3 0.4104311090 11.1683985976
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.732428120619964
@@ 3 2 -7.621150496597675
@@ 3 3 -7.479980904023511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 3 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 3 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
||T1||/||T2|| : 7.2740
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 | | -0.215652 |
| 3 1 | 3 1 | 3 | | 0.964366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027239
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= 0.410431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157984 4.298960
2 0.269262 7.326979
3 0.410431 11.168399
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 -7.479980904023511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 3 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 3 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1451 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
||T1||/||T2|| : 7.2740
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 | | -0.215652 |
| 3 1 | 3 1 | 3 | | 0.964366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027239
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= 0.269262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157984 4.298960
2 0.269262 7.326979
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 -7.621150496597675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 3 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9819 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
||T1||/||T2|| : 6.9678
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 | | -0.559432 |
| 3 1 | 2 1 | 2 | | 0.800547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157984 4.298960
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 -7.732428120619964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
||T1||/||T2|| : 7.8751
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 | | 0.806813 |
| 3 1 | 2 1 | 2 | | 0.548101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
*******************************************************************************
--------------------------
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= 0.701819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4303577285 11.7106294973
2 0.5947606462 16.1842604570
3 0.7018190914 19.0974689431
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.460054284505737
@@ 4 2 -7.295651366771416
@@ 4 3 -7.188592921541032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3985 %
Double Excitation Contribution : 11.6015 %
||T1||/||T2|| : 2.7604
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 | | 0.940205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.940205
Printed all double excitations greater than 0.068122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9017 %
Double Excitation Contribution : 98.0983 %
||T1||/||T2|| : 0.1392
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 | | -0.137902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.027580
Printed all double excitations greater than 0.198089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0975 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 | -0.646266 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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= 0.701819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430358 11.710629
2 0.594761 16.184260
3 0.701819 19.097469
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 -7.188592921541032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3985 %
Double Excitation Contribution : 11.6015 %
||T1||/||T2|| : 2.7604
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 | | 0.940205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.940205
Printed all double excitations greater than 0.068122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9017 %
Double Excitation Contribution : 98.0983 %
||T1||/||T2|| : 0.1392
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 | | -0.137902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.137902
Printed all double excitations greater than 0.198089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0975 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 | -0.646266 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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= 0.594761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430358 11.710629
2 0.594761 16.184260
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 -7.295651366771417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3985 %
Double Excitation Contribution : 11.6015 %
||T1||/||T2|| : 2.7604
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 | | 0.940205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.940205
Printed all double excitations greater than 0.068122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9017 %
Double Excitation Contribution : 98.0983 %
||T1||/||T2|| : 0.1392
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 | | -0.137902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.137902
Printed all double excitations greater than 0.198089
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430358 11.710629
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 -7.460054284505737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3985 %
Double Excitation Contribution : 11.6015 %
||T1||/||T2|| : 2.7604
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 | | 0.940205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.940205
Printed all double excitations greater than 0.068122
*******************************************************************************
--------------------------
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= 0.706782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4320710174 11.7572504608
2 0.5739351721 15.6175704795
3 0.7067815321 19.2325038236
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.458340995569145
@@ 4 2 -7.316476840888817
@@ 4 3 -7.183630480840939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
||T1||/||T2|| : 6.9606
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 | | 0.989837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6176 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 | -0.438902 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
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 : 19.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2456 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7544 %
||T1||/||T2|| : 0.0496
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 | | 0.049558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.049558
Printed all double excitations greater than 0.199754
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= 0.706782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432071 11.757250
2 0.573935 15.617570
3 0.706782 19.232504
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 -7.183630480840939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
||T1||/||T2|| : 6.9606
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 | | 0.989837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6176 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 | -0.438902 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
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 : 19.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2456 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7544 %
||T1||/||T2|| : 0.0496
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 | | 0.049558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.009912
Printed all double excitations greater than 0.199754
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= 0.573935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432071 11.757250
2 0.573935 15.617570
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 -7.316476840888817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
||T1||/||T2|| : 6.9606
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 | | 0.989837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6176 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 | -0.438902 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
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= 0.432071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432071 11.757250
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 -7.458340995569145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9778 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
||T1||/||T2|| : 6.9606
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 | | 0.989837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028441
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8558568831
Total MP2 energy: -7.8806047624
Total CC2 energy: -7.8806659304
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1465529 | 3.98791 | 32164.639 | 96.71 |
| ^1A1 | 2 | 0.2541704 | 6.91633 | 55783.949 | 96.96 |
| ^1A1 | 3 | 0.2834807 | 7.71390 | 62216.821 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1267505 | 3.44906 | 27818.526 | 99.53 |
| ^3A1 | 2 | 0.2241680 | 6.09992 | 49199.183 | 99.34 |
| ^3A1 | 3 | 0.2830033 | 7.70091 | 62112.038 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1881067 | 5.11864 | 41284.647 | 95.81 |
| ^1B1 | 2 | 0.2917273 | 7.93830 | 64026.750 | 96.39 |
| ^1B1 | 3 | 0.4601913 | 12.52244 | 101000.313 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1621153 | 4.41138 | 35580.193 | 99.51 |
| ^3B1 | 2 | 0.2750646 | 7.48489 | 60369.692 | 99.16 |
| ^3B1 | 3 | 0.4168769 | 11.34380 | 91493.894 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1881067 | 5.11864 | 41284.647 | 95.81 |
| ^1B2 | 2 | 0.2917273 | 7.93830 | 64026.750 | 96.39 |
| ^1B2 | 3 | 0.4601913 | 12.52244 | 101000.313 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1621153 | 4.41138 | 35580.193 | 99.51 |
| ^3B2 | 2 | 0.2750646 | 7.48489 | 60369.692 | 99.16 |
| ^3B2 | 3 | 0.4168769 | 11.34380 | 91493.894 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4441100 | 12.08485 | 97470.881 | 95.64 |
| ^1A2 | 2 | 0.7354084 | 20.01148 | 161403.476 | 0.18 |
| ^1A2 | 3 | 0.8722318 | 23.73463 | 191432.747 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4409619 | 11.99918 | 96779.951 | 99.44 |
| ^3A2 | 2 | 0.7348370 | 19.99593 | 161278.080 | 0.00 |
| ^3A2 | 3 | 0.8722339 | 23.73469 | 191433.214 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7341130519
2 ^1A1 -7.6264955537
3 ^1A1 -7.5971852308
1 ^3A1 -7.7539153963
2 ^3A1 -7.6564979581
3 ^3A1 -7.5976626578
1 ^1B1 -7.6925592355
2 ^1B1 -7.5889385876
3 ^1B1 -7.4204746376
1 ^3B1 -7.7185506389
2 ^3B1 -7.6056013703
3 ^3B1 -7.4637890719
1 ^1B2 -7.6925592355
2 ^1B2 -7.5889385876
3 ^1B2 -7.4204746376
1 ^3B2 -7.7185506389
2 ^3B2 -7.6056013703
3 ^3B2 -7.4637890719
1 ^1A2 -7.4365559156
2 ^1A2 -7.1452575767
3 ^1A2 -7.0084341509
1 ^3A2 -7.4397040254
2 ^3A2 -7.1458289211
3 ^3A2 -7.0084320203
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8806659304
Total CCSD energy: -7.8904120092
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1377842 | 3.74930 | 30240.127 | 91.54 |
| ^1A1 | 2 | 0.2440691 | 6.64146 | 53566.980 | 92.25 |
| ^1A1 | 3 | 0.2770300 | 7.53837 | 60801.047 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1247210 | 3.39383 | 27373.106 | 98.79 |
| ^3A1 | 2 | 0.2199871 | 5.98615 | 48281.587 | 98.36 |
| ^3A1 | 3 | 0.2761921 | 7.51557 | 60617.150 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1787329 | 4.86357 | 39227.336 | 90.61 |
| ^1B1 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
| ^1B1 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
| ^3B1 | 2 | 0.2692615 | 7.32698 | 59096.071 | 97.98 |
| ^3B1 | 3 | 0.4104311 | 11.16840 | 90079.215 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1787329 | 4.86357 | 39227.336 | 90.61 |
| ^1B2 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
| ^1B2 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
| ^3B2 | 2 | 0.2692615 | 7.32698 | 59096.071 | 97.98 |
| ^3B2 | 3 | 0.4104311 | 11.16840 | 90079.215 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4303577 | 11.71063 | 94452.602 | 88.40 |
| ^1A2 | 2 | 0.5947606 | 16.18426 | 130534.872 | 1.90 |
| ^1A2 | 3 | 0.7018191 | 19.09747 | 154031.484 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4320710 | 11.75725 | 94828.626 | 97.98 |
| ^3A2 | 2 | 0.5739352 | 15.61757 | 125964.208 | 0.00 |
| ^3A2 | 3 | 0.7067815 | 19.23250 | 155120.614 | 0.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7526278491
2 ^1A1 -7.6463428866
3 ^1A1 -7.6133820547
1 ^3A1 -7.7656909596
2 ^3A1 -7.6704249109
3 ^3A1 -7.6142199472
1 ^1B1 -7.7116791119
2 ^1B1 -7.6063399450
3 ^1B1 -7.4411011924
1 ^3B1 -7.7324281179
2 ^3B1 -7.6211504929
3 ^3B1 -7.4799809013
1 ^1B2 -7.7116791119
2 ^1B2 -7.6063399450
3 ^1B2 -7.4411011924
1 ^3B2 -7.7324281179
2 ^3B2 -7.6211504929
3 ^3B2 -7.4799809013
1 ^1A2 -7.4600542830
2 ^1A2 -7.2956513666
3 ^1A2 -7.1885929215
1 ^3A2 -7.4583409926
2 ^3A2 -7.3164768409
3 ^3A2 -7.1836304809
Total SCF energy: -7.8558568831
Total RSTAR energy: -7.8904120092
Total CC3 energy: -7.8904120130
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1377842 | 3.74930 | 30240.128 | 91.54 |
| ^1A1 | 2 | 0.2440691 | 6.64146 | 53566.979 | 92.25 |
| ^1A1 | 3 | 0.2770300 | 7.53837 | 60801.047 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1247211 | 3.39383 | 27373.106 | 98.79 |
| ^3A1 | 2 | 0.2199871 | 5.98615 | 48281.588 | 98.36 |
| ^3A1 | 3 | 0.2761921 | 7.51557 | 60617.151 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1787329 | 4.86357 | 39227.337 | 90.61 |
| ^1B1 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
| ^1B1 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
| ^3B1 | 2 | 0.2692615 | 7.32698 | 59096.072 | 97.98 |
| ^3B1 | 3 | 0.4104311 | 11.16840 | 90079.216 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1787329 | 4.86357 | 39227.337 | 90.61 |
| ^1B2 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
| ^1B2 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
| ^3B2 | 2 | 0.2692615 | 7.32698 | 59096.072 | 97.98 |
| ^3B2 | 3 | 0.4104311 | 11.16840 | 90079.216 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4303577 | 11.71063 | 94452.603 | 88.40 |
| ^1A2 | 2 | 0.5947606 | 16.18426 | 130534.872 | 1.90 |
| ^1A2 | 3 | 0.7018191 | 19.09747 | 154031.485 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4320710 | 11.75725 | 94828.626 | 97.98 |
| ^3A2 | 2 | 0.5739352 | 15.61757 | 125964.209 | 0.00 |
| ^3A2 | 3 | 0.7067815 | 19.23250 | 155120.615 | 0.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7526278505
2 ^1A1 -7.6463428944
3 ^1A1 -7.6133820562
1 ^3A1 -7.7656909624
2 ^3A1 -7.6704249103
3 ^3A1 -7.6142199506
1 ^1B1 -7.7116791137
2 ^1B1 -7.6063399465
3 ^1B1 -7.4411011942
1 ^3B1 -7.7324281206
2 ^3B1 -7.6211504966
3 ^3B1 -7.4799809040
1 ^1B2 -7.7116791137
2 ^1B2 -7.6063399465
3 ^1B2 -7.4411011942
1 ^3B2 -7.7324281206
2 ^3B2 -7.6211504966
3 ^3B2 -7.4799809040
1 ^1A2 -7.4600542845
2 ^1A2 -7.2956513668
3 ^1A2 -7.1885929215
1 ^3A2 -7.4583409956
2 ^3A2 -7.3164768409
3 ^3A2 -7.1836304808
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 116.376 16.257
Date and time (Linux) : Wed Oct 9 17:21:38 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.31 seconds
Date and time (Linux) : Wed Oct 9 17:21:38 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink