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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 17:21:09 2019
Host name : nazare086.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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.16328518 Isotope 1
1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.417044 0.000000 1.000000 0.000000
IC 0.417044 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1211811.11 MHz ( 40.421667 cm-1)
@ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.584574 -0.495387 -0.153253 -0.070786
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 17:21:09 2019
Host name : nazare086.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 -7.52870934989 8.98D-01 -7.53D+00 2 0 0 0
Virial theorem: -V/T = 1.826370
@ MULPOP Li 0.49; H -0.49;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.58131839595 2.06D-01 -5.26D-02 2 0 0 0
Virial theorem: -V/T = 1.872232
@ MULPOP Li -0.56; H 0.56;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.58848967358 5.95D-02 -7.17D-03 2 0 0 0
Virial theorem: -V/T = 1.879898
@ MULPOP Li -0.81; H 0.81;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.59018011791 2.50D-02 -1.69D-03 2 0 0 0
Virial theorem: -V/T = 1.881227
@ MULPOP Li -0.83; H 0.83;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.59065420617 5.63D-03 -4.74D-04 2 0 0 0
Virial theorem: -V/T = 1.881647
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 6 -7.59068314685 1.04D-03 -2.89D-05 2 0 0 0
Virial theorem: -V/T = 1.881681
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 7 -7.59068401944 8.69D-05 -8.73D-07 2 0 0 0
Virial theorem: -V/T = 1.881708
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 8 -7.59068402248 9.14D-06 -3.03D-09 2 0 0 0
Virial theorem: -V/T = 1.881709
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 9 -7.59068402250 9.39D-07 -2.28D-11 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.590684022502 9.39D-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 -2.57918376 -0.30196680 0.00322665 0.08950315 0.13787135
0.34977877 0.37211626 0.65103619 0.83530385 1.63512129
3.18099501
2 B1 0.04469520 0.17054779 0.37063191 1.62400242
3 B2 0.04469520 0.17054779 0.37063191 1.62400242
4 A2 0.37211626
E(LUMO) : 0.00322665 au (symmetry 1)
- E(HOMO) : -0.30196680 au (symmetry 1)
------------------------------------------
gap : 0.30519345 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.590684022502
@ Nuclear repulsion: 2.307692307692
@ Electronic energy: -9.898376330194
@ Final gradient norm: 0.000000939174
Date and time (Linux) : Wed Oct 9 17:21:09 2019
Host name : nazare086.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 1.0003 0.0514 -0.0487 0.0884 -0.1194 0.0455 0.0000
2 Li :s 0.0418 1.0119 -0.0204 0.2925 -0.7187 0.2263 0.0000
3 Li :s -0.0159 -0.0743 0.8919 -0.6621 1.5170 0.2077 -0.0000
4 Li :pz 0.0247 0.6284 -0.2426 0.6286 0.8208 -0.0968 0.0000
5 Li :pz -0.0005 -0.1046 -0.4616 -1.1128 -0.3385 0.1325 0.0000
6 Li :dxx 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 -0.5000
7 Li :dyy 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 0.5000
8 Li :dzz 0.0092 0.0063 -0.0048 0.0313 -0.1777 0.4761 -0.0000
9 H :s 0.1153 0.9190 -0.2205 0.2295 -0.1437 0.2624 0.0000
10 H :s -0.1410 -0.8541 0.0581 -0.1563 -0.3128 -0.4283 -0.0000
11 H :pz -0.0127 -0.0258 0.0183 -0.0253 0.0463 -0.0272 -0.0000
Orbital 8 9 10 11
1 Li :s -0.2428 0.0141 -3.3842 5.6344
2 Li :s -2.0424 -0.2558 -9.6615 12.4112
3 Li :s -0.6151 -0.3623 1.2106 -1.4166
4 Li :pz 0.6017 0.0929 -2.7391 3.1382
5 Li :pz -0.2477 0.2591 0.4791 -0.5249
6 Li :dxx 0.6922 0.5366 1.2960 -1.6286
7 Li :dyy 0.6922 0.5366 1.2960 -1.6286
8 Li :dzz 0.9239 0.4705 0.5524 -1.0904
9 H :s -0.8743 2.5489 0.0137 -0.5334
10 H :s 0.3747 -3.7558 5.5636 -6.7447
11 H :pz -0.0591 -0.1048 1.0963 0.7578
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0830 1.2765 0.1184 -0.5221
2 Li :px 0.9426 -0.8755 -0.0287 0.2308
3 Li :dxz -0.0565 -0.0846 0.9973 -0.2996
4 H :px 0.0191 -0.0039 -0.0086 1.1263
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0830 1.2765 0.1184 -0.5221
2 Li :py 0.9426 -0.8755 -0.0287 0.2308
3 Li :dyz -0.0565 -0.0846 0.9973 -0.2996
4 H :py 0.0191 -0.0039 -0.0086 1.1263
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:09 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5792
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 : -7.6157155763073945
Iter. 1: Coupled cluster CC2 energy : -7.6157142442939509
Iter. 2: Coupled cluster CC2 energy : -7.6157904586124623
Iter. 3: Coupled cluster CC2 energy : -7.6158003019472478
Iter. 4: Coupled cluster CC2 energy : -7.6157990528679225
Iter. 5: Coupled cluster CC2 energy : -7.6157996752101678
Iter. 6: Coupled cluster CC2 energy : -7.6157997026704454
Iter. 7: Coupled cluster CC2 energy : -7.6157997004017393
CC2 energy converged to within 0.10D-07 is -7.615799700402
Final 2-norm of the CC vector function: 2.54582063D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5906840225
Total MP2 energy: -7.6157155763
Total CC2 energy: -7.6157997004
+--------------------------------------------+
! 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 0.1130007066 3.0749056430
2 0.2360912942 6.4243709160
3 0.2551578910 6.9431994066
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.502798993813085
@@ 1 2 -7.379708406168196
@@ 1 3 -7.360641809386998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1145 %
Double Excitation Contribution : 2.8855 %
||T1||/||T2|| : 5.8014
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 | | 0.904681 |
| 1 1 | 3 1 | 3 | | -0.340922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075142 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091450 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073309 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.055872 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.036556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9581 %
Double Excitation Contribution : 3.0419 %
||T1||/||T2|| : 5.6457
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 | | 0.967729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049331 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.109119 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.040550 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052872 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073372 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.045987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0927 %
Double Excitation Contribution : 3.9073 %
||T1||/||T2|| : 4.9591
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 | | 0.346855 |
| 1 1 | 3 1 | 3 | | 0.911027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047609 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051963 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092206 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094786 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.072790 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062289 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039534
--------------------------
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 0.0905960736 2.4652445670
2 0.2057709321 5.5993118915
3 0.2535796323 6.9002528013
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.525203626786944
@@ 1 2 -7.410028768341713
@@ 1 3 -7.362220068140156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5859 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4141 %
||T1||/||T2|| : 15.5069
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 | | 0.869362 |
| 1 1 | 2 1 | 2 | | -0.356567 |
| 1 1 | 3 1 | 3 | | -0.288928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.028603 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033017 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027457 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6748 %
||T1||/||T2|| : 12.1323
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 | | 0.285051 |
| 1 1 | 2 1 | 2 | | 0.887681 |
| 1 1 | 3 1 | 3 | | -0.301966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052817 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025517 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037906 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.026594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1364 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8636 %
||T1||/||T2|| : 10.7142
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 | | 0.378176 |
| 1 1 | 3 1 | 3 | | 0.897199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040399 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029999 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021034 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044066 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035550 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032324 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018586
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1638741119 4.4592414218
2 0.2647789348 7.2050013244
3 0.4408231003 11.9954067506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.451925588470320
@@ 2 2 -7.351020765645254
@@ 2 3 -7.174976600113334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8675 %
Double Excitation Contribution : 4.1325 %
||T1||/||T2|| : 4.8165
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 | | 0.874846 |
| 2 1 | 2 1 | 2 | | 0.439281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091693 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101375 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078641 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.068804 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.048606 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040789 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3980 %
Double Excitation Contribution : 3.6020 %
||T1||/||T2|| : 5.1732
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 | | -0.434127 |
| 2 1 | 2 1 | 2 | | 0.880499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051750 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072743 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.047285 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.069500 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071981 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.076436 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.049096 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.048327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0479 %
Double Excitation Contribution : 2.9521 %
||T1||/||T2|| : 5.7336
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 | | -0.984989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039370 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037216 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.053481 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.080946 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.057805 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.061874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034364
*******************************************************************************
--------------------------
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. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304537429 3.5498269191
2 0.2490060676 6.7757997764
3 0.3970828568 10.8051741802
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.485345957524418
@@ 2 2 -7.366793632790628
@@ 2 3 -7.218716843579022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5855 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4145 %
||T1||/||T2|| : 15.4997
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 | | 0.767063 |
| 2 1 | 2 1 | 2 | | 0.612064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023149 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032027 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023099 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.026259 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.018850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8774 %
||T1||/||T2|| : 10.6287
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 | | -0.626812 |
| 2 1 | 2 1 | 2 | | 0.761195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033646 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042473 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028463 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.031478 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021316 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027472 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033658 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022814 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4750 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5250 %
||T1||/||T2|| : 13.7655
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 | | 0.208131 |
| 2 1 | 3 1 | 3 | | -0.973010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.015741 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.032634 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035045 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029217 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025917 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.020044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014491
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1638741119 4.4592414218
2 0.2647789348 7.2050013244
3 0.4408231003 11.9954067506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.451925588470320
@@ 3 2 -7.351020765645256
@@ 3 3 -7.174976600113333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8675 %
Double Excitation Contribution : 4.1325 %
||T1||/||T2|| : 4.8165
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 | | 0.874846 |
| 3 1 | 2 1 | 2 | | 0.439281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091693 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101375 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078641 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.068804 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.048606 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040789 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3980 %
Double Excitation Contribution : 3.6020 %
||T1||/||T2|| : 5.1732
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 | | -0.434127 |
| 3 1 | 2 1 | 2 | | 0.880499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051750 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072743 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.047285 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.069500 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071981 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.076436 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.049096 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.048327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0479 %
Double Excitation Contribution : 2.9521 %
||T1||/||T2|| : 5.7336
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 | | -0.984989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039370 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037216 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.053481 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.080946 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.057805 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.061874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034364
*******************************************************************************
--------------------------
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. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304537429 3.5498269191
2 0.2490060676 6.7757997764
3 0.3970828568 10.8051741802
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.485345957524418
@@ 3 2 -7.366793632790627
@@ 3 3 -7.218716843579022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5855 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4145 %
||T1||/||T2|| : 15.4997
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 | | 0.767063 |
| 3 1 | 2 1 | 2 | | 0.612064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023149 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032027 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023099 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.026259 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.018850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8774 %
||T1||/||T2|| : 10.6287
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 | | -0.626812 |
| 3 1 | 2 1 | 2 | | 0.761195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033646 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042473 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028463 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.031478 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021316 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027472 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033658 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022814 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4750 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5250 %
||T1||/||T2|| : 13.7655
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 | | 0.208131 |
| 3 1 | 3 1 | 3 | | -0.973010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.015741 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.032634 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035045 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029217 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025917 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.020044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014491
*******************************************************************************
--------------------------
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 0.4187300451 11.3942241364
2 0.6941491753 18.8887599085
3 0.8191766036 22.2909292956
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.197069655340295
@@ 4 2 -6.921650525086568
@@ 4 3 -6.796623096831029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3085 %
Double Excitation Contribution : 4.6915 %
||T1||/||T2|| : 4.5072
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 | | 0.976261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056310 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053481 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.053481 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.067807 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.081171 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.087798 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.089344 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.066572 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.050835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.976261
Printed all double excitations greater than 0.043320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2706 %
Double Excitation Contribution : 99.7294 %
||T1||/||T2|| : 0.0521
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 | | 0.052016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010403
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2909 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 | -0.707103 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 |
+=============================================================================+
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 0.4143943256 11.2762432087
2 0.6933240108 18.8663060395
3 0.8191796644 22.2910125854
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.201405374787501
@@ 4 2 -6.922475689616151
@@ 4 3 -6.796620035985870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4854 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5146 %
||T1||/||T2|| : 13.9044
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 | | 0.997424 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030236 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.037955 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.031686 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.029882 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.997424
Printed all double excitations greater than 0.014347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8663 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 : 22.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0031 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9969 %
||T1||/||T2|| : 0.0056
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 | | 0.005574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005574
Printed all double excitations greater than 0.199997
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 : -7.6157997004017393
Iter. 1: Coupled cluster CCSD energy : -7.6229608471900923
Iter. 2: Coupled cluster CCSD energy : -7.6265705665188026
Iter. 3: Coupled cluster CCSD energy : -7.6267591818821403
Iter. 4: Coupled cluster CCSD energy : -7.6268440848489245
Iter. 5: Coupled cluster CCSD energy : -7.6268427159625025
Iter. 6: Coupled cluster CCSD energy : -7.6268489871066611
Iter. 7: Coupled cluster CCSD energy : -7.6268539227479497
Iter. 8: Coupled cluster CCSD energy : -7.6268536753875606
Iter. 9: Coupled cluster CCSD energy : -7.6268535440118121
Iter. 10: Coupled cluster CCSD energy : -7.6268534464634108
Iter. 11: Coupled cluster CCSD energy : -7.6268534270600981
Iter. 12: Coupled cluster CCSD energy : -7.6268534322152464
CCSD energy converged to within 0.10D-07 is -7.626853432215
Final 2-norm of the CC vector function: 2.82394319D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6157997004
Total CCSD energy: -7.6268534322
+--------------------------------------------+
! 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 0.1047776924 2.8511460449
2 0.2256103956 6.1391711577
3 0.2482862076 6.7562113899
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.522075739801176
@@ 1 2 -7.401243036568527
@@ 1 3 -7.378567224585090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9149 %
Double Excitation Contribution : 9.0851 %
||T1||/||T2|| : 3.1634
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 | | 0.875794 |
| 1 1 | 3 1 | 3 | | -0.325382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0738 %
Double Excitation Contribution : 8.9262 %
||T1||/||T2|| : 3.1942
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 | | 0.928074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8449 %
Double Excitation Contribution : 9.1551 %
||T1||/||T2|| : 3.1501
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 | | 0.343685 |
| 1 1 | 3 1 | 3 | | 0.874508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190625
Printed all double excitations greater than 0.060515
--------------------------
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 0.0904470950 2.4611906529
2 0.2011120490 5.4725372357
3 0.2469257050 6.7191902301
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.536406337209894
@@ 1 2 -7.425741383173260
@@ 1 3 -7.379927727214501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
||T1||/||T2|| : 9.2790
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 | | 0.876868 |
| 1 1 | 2 1 | 2 | | -0.328703 |
| 1 1 | 3 1 | 3 | | -0.294492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9802 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
||T1||/||T2|| : 6.9649
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 | | 0.236373 |
| 1 1 | 2 1 | 2 | | 0.900468 |
| 1 1 | 3 1 | 3 | | -0.287748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4489 %
||T1||/||T2|| : 6.3114
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 | | 0.371278 |
| 1 1 | 3 1 | 3 | | 0.890556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
*******************************************************************************
--------------------------
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 0.1536229169 4.1802922140
2 0.2573602085 7.0031275126
3 0.4291318429 11.6772714545
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.473230515361768
@@ 2 2 -7.369493223760258
@@ 2 3 -7.197721589291307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 2 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 2 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7517 %
Double Excitation Contribution : 10.2483 %
||T1||/||T2|| : 2.9593
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 | | -0.946516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
*******************************************************************************
--------------------------
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 0.1281787190 3.4879203696
2 0.2428547334 6.6084134565
3 0.3906025453 10.6288359330
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.498674713238286
@@ 2 2 -7.383998698860535
@@ 2 3 -7.236250886935492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 2 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 2 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
||T1||/||T2|| : 6.6315
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 | | -0.968805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
*******************************************************************************
--------------------------
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 0.1536229169 4.1802922140
2 0.2573602085 7.0031275126
3 0.4291318429 11.6772714545
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.473230515361768
@@ 3 2 -7.369493223760259
@@ 3 3 -7.197721589291308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 3 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 3 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7517 %
Double Excitation Contribution : 10.2483 %
||T1||/||T2|| : 2.9593
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 | | -0.946516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
*******************************************************************************
--------------------------
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 0.1281787190 3.4879203696
2 0.2428547334 6.6084134565
3 0.3906025453 10.6288359330
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.498674713238287
@@ 3 2 -7.383998698860535
@@ 3 3 -7.236250886935493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 3 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 3 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
||T1||/||T2|| : 6.6315
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 | | -0.968805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
*******************************************************************************
--------------------------
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 0.3986905441 10.8489215756
2 0.5048968900 13.7389432610
3 0.6144864910 16.7210279972
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.228162888142228
@@ 4 2 -7.121956542186593
@@ 4 3 -7.012366941261640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0374 %
Double Excitation Contribution : 18.9626 %
||T1||/||T2|| : 2.0673
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 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.900207
Printed all double excitations greater than 0.087092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5221 %
Double Excitation Contribution : 92.4779 %
||T1||/||T2|| : 0.2852
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 | | -0.274264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.274264
Printed all double excitations greater than 0.192331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7210 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 | -0.661529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
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 0.4060328017 11.0487145699
2 0.4775412696 12.9945589638
3 0.6193876941 16.8543965182
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.220820630477003
@@ 4 2 -7.149312162593526
@@ 4 3 -7.007465738147121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
||T1||/||T2|| : 6.5051
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988390
Printed all double excitations greater than 0.030388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9946 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 | -0.418967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
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 : 16.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3801 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6199 %
||T1||/||T2|| : 0.0618
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 | | 0.061648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.012330
Printed all double excitations greater than 0.199620
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 : -7.6268534322152464
Iter. 1: Coupled cluster CC3 energy : -7.6268534323088897
CC3 energy converged to within 0.10D-07 is -7.626853432309
Final 2-norm of the CC vector function: 6.44113306D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6268534322
Total CC3 energy: -7.6268534323
+--------------------------------------------+
! 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= 0.248286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1047776921 2.8511460366
2 0.2256103917 6.1391710503
3 0.2482862068 6.7562113660
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.522075740201174
@@ 1 2 -7.401243040607797
@@ 1 3 -7.378567225554137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9149 %
Double Excitation Contribution : 9.0851 %
||T1||/||T2|| : 3.1634
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 | | 0.875794 |
| 1 1 | 3 1 | 3 | | -0.325382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0738 %
Double Excitation Contribution : 8.9262 %
||T1||/||T2|| : 3.1942
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 | | 0.928074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8449 %
Double Excitation Contribution : 9.1551 %
||T1||/||T2|| : 3.1501
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 | | 0.343685 |
| 1 1 | 3 1 | 3 | | 0.874508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190625
Printed all double excitations greater than 0.060515
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= 0.248286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104778 2.851146
2 0.225610 6.139171
3 0.248286 6.756211
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 -7.378567225554137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9149 %
Double Excitation Contribution : 9.0851 %
||T1||/||T2|| : 3.1634
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 | | 0.875794 |
| 1 1 | 3 1 | 3 | | -0.325382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0738 %
Double Excitation Contribution : 8.9262 %
||T1||/||T2|| : 3.1942
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 | | 0.928074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8449 %
Double Excitation Contribution : 9.1551 %
||T1||/||T2|| : 3.1501
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 | | 0.343685 |
| 1 1 | 3 1 | 3 | | 0.874508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190625
Printed all double excitations greater than 0.060515
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= 0.225610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104778 2.851146
2 0.225610 6.139171
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 -7.401243040607797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9149 %
Double Excitation Contribution : 9.0851 %
||T1||/||T2|| : 3.1634
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 | | 0.875794 |
| 1 1 | 3 1 | 3 | | -0.325382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0738 %
Double Excitation Contribution : 8.9262 %
||T1||/||T2|| : 3.1942
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 | | 0.928074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059754
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104778 2.851146
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 -7.522075740201174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9149 %
Double Excitation Contribution : 9.0851 %
||T1||/||T2|| : 3.1634
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 | | 0.875794 |
| 1 1 | 3 1 | 3 | | -0.325382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190699
Printed all double excitations greater than 0.060283
--------------------------
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= 0.246926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0904470931 2.4611906014
2 0.2011120493 5.4725372440
3 0.2469257032 6.7191901803
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.536406339196452
@@ 1 2 -7.425741382964733
@@ 1 3 -7.379927729139501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
||T1||/||T2|| : 9.2790
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 | | 0.876868 |
| 1 1 | 2 1 | 2 | | -0.328703 |
| 1 1 | 3 1 | 3 | | -0.294492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9802 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
||T1||/||T2|| : 6.9649
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 | | 0.236373 |
| 1 1 | 2 1 | 2 | | 0.900468 |
| 1 1 | 3 1 | 3 | | -0.287748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4489 %
||T1||/||T2|| : 6.3114
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 | | 0.371278 |
| 1 1 | 3 1 | 3 | | 0.890556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
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= 0.246926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090447 2.461191
2 0.201112 5.472537
3 0.246926 6.719190
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 -7.379927729139501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
||T1||/||T2|| : 9.2790
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 | | 0.876868 |
| 1 1 | 2 1 | 2 | | -0.328703 |
| 1 1 | 3 1 | 3 | | -0.294492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9802 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
||T1||/||T2|| : 6.9649
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 | | 0.236373 |
| 1 1 | 2 1 | 2 | | 0.900468 |
| 1 1 | 3 1 | 3 | | -0.287748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4489 %
||T1||/||T2|| : 6.3114
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 | | 0.371278 |
| 1 1 | 3 1 | 3 | | 0.890556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
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= 0.201112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090447 2.461191
2 0.201112 5.472537
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 -7.425741382964733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
||T1||/||T2|| : 9.2790
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 | | 0.876868 |
| 1 1 | 2 1 | 2 | | -0.328703 |
| 1 1 | 3 1 | 3 | | -0.294492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9802 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
||T1||/||T2|| : 6.9649
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 | | 0.236373 |
| 1 1 | 2 1 | 2 | | 0.900468 |
| 1 1 | 3 1 | 3 | | -0.287748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028424
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.090447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090447 2.461191
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 -7.536406339196452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
||T1||/||T2|| : 9.2790
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 | | 0.876868 |
| 1 1 | 2 1 | 2 | | -0.328703 |
| 1 1 | 3 1 | 3 | | -0.294492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
*******************************************************************************
--------------------------
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= 0.429132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1536229159 4.1802921887
2 0.2573602076 7.0031274902
3 0.4291318419 11.6772714273
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.473230516383823
@@ 2 2 -7.369493224676378
@@ 2 3 -7.197721590386875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 2 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 2 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7517 %
Double Excitation Contribution : 10.2483 %
||T1||/||T2|| : 2.9593
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 | | -0.946516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
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= 0.429132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153623 4.180292
2 0.257360 7.003127
3 0.429132 11.677271
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 -7.197721590386874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 2 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 2 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7517 %
Double Excitation Contribution : 10.2483 %
||T1||/||T2|| : 2.9593
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 | | -0.946516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
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= 0.257360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153623 4.180292
2 0.257360 7.003127
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 -7.369493224676378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 2 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 2 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153623 4.180292
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 -7.473230516383824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 2 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
*******************************************************************************
--------------------------
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= 0.390603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281787175 3.4879203303
2 0.2428547314 6.6084134025
3 0.3906025438 10.6288358936
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.498674714778098
@@ 2 2 -7.383998700939346
@@ 2 3 -7.236250888477022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 2 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 2 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
||T1||/||T2|| : 6.6315
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 | | -0.968805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
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= 0.390603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128179 3.487920
2 0.242855 6.608413
3 0.390603 10.628836
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 -7.236250888477022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 2 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 2 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
||T1||/||T2|| : 6.6315
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 | | -0.968805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
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= 0.242855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128179 3.487920
2 0.242855 6.608413
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 -7.383998700939346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 2 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 2 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128179 3.487920
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 -7.498674714778098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 2 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
*******************************************************************************
--------------------------
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= 0.429132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1536229159 4.1802921887
2 0.2573602076 7.0031274902
3 0.4291318419 11.6772714273
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.473230516383824
@@ 3 2 -7.369493224676378
@@ 3 3 -7.197721590386874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 3 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 3 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7517 %
Double Excitation Contribution : 10.2483 %
||T1||/||T2|| : 2.9593
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 | | -0.946516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
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= 0.429132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153623 4.180292
2 0.257360 7.003127
3 0.429132 11.677271
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 -7.197721590386875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 3 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 3 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7517 %
Double Excitation Contribution : 10.2483 %
||T1||/||T2|| : 2.9593
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 | | -0.946516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.189475
Printed all double excitations greater than 0.064026
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= 0.257360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153623 4.180292
2 0.257360 7.003127
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 -7.369493224676378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 3 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3653 %
Double Excitation Contribution : 9.6347 %
||T1||/||T2|| : 3.0625
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 | | -0.431547 |
| 3 1 | 2 1 | 2 | | 0.846947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062080
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153623 4.180292
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 -7.473230516383824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0564 %
Double Excitation Contribution : 10.9436 %
||T1||/||T2|| : 2.8527
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 | | 0.839907 |
| 3 1 | 2 1 | 2 | | 0.429460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.188739
Printed all double excitations greater than 0.066162
*******************************************************************************
--------------------------
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= 0.390603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281787175 3.4879203303
2 0.2428547314 6.6084134025
3 0.3906025438 10.6288358936
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.498674714778098
@@ 3 2 -7.383998700939346
@@ 3 3 -7.236250888477022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 3 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 3 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
||T1||/||T2|| : 6.6315
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 | | -0.968805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
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= 0.390603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128179 3.487920
2 0.242855 6.608413
3 0.390603 10.628836
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 -7.236250888477022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 3 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 3 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
||T1||/||T2|| : 6.6315
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 | | -0.968805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
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= 0.242855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128179 3.487920
2 0.242855 6.608413
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 -7.383998700939346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 3 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
||T1||/||T2|| : 6.3931
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 | | -0.592777 |
| 3 1 | 2 1 | 2 | | 0.778962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128179 3.487920
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 -7.498674714778098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
||T1||/||T2|| : 7.7337
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 | | 0.778325 |
| 3 1 | 2 1 | 2 | | 0.590872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
*******************************************************************************
--------------------------
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= 0.614486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3986905433 10.8489215555
2 0.5048968900 13.7389432589
3 0.6144864910 16.7210279997
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.228162888977792
@@ 4 2 -7.121956542356434
@@ 4 3 -7.012366941261642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0374 %
Double Excitation Contribution : 18.9626 %
||T1||/||T2|| : 2.0673
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 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.900207
Printed all double excitations greater than 0.087092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5221 %
Double Excitation Contribution : 92.4779 %
||T1||/||T2|| : 0.2852
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 | | -0.274264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.274264
Printed all double excitations greater than 0.192331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7210 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 | -0.661529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
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= 0.614486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398691 10.848922
2 0.504897 13.738943
3 0.614486 16.721028
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 -7.012366941261642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0374 %
Double Excitation Contribution : 18.9626 %
||T1||/||T2|| : 2.0673
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 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.900207
Printed all double excitations greater than 0.087092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5221 %
Double Excitation Contribution : 92.4779 %
||T1||/||T2|| : 0.2852
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 | | -0.274264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.274264
Printed all double excitations greater than 0.192331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7210 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 | -0.661529 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
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= 0.504897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398691 10.848922
2 0.504897 13.738943
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 -7.121956542356434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0374 %
Double Excitation Contribution : 18.9626 %
||T1||/||T2|| : 2.0673
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 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.900207
Printed all double excitations greater than 0.087092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5221 %
Double Excitation Contribution : 92.4779 %
||T1||/||T2|| : 0.2852
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 | | -0.274264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.274264
Printed all double excitations greater than 0.192331
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398691 10.848922
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 -7.228162888977792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0374 %
Double Excitation Contribution : 18.9626 %
||T1||/||T2|| : 2.0673
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 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.900207
Printed all double excitations greater than 0.087092
*******************************************************************************
--------------------------
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= 0.619388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4060328001 11.0487145259
2 0.4775412697 12.9945589663
3 0.6193876942 16.8543965210
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.220820632189796
@@ 4 2 -7.149312162593526
@@ 4 3 -7.007465738138995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
||T1||/||T2|| : 6.5051
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988390
Printed all double excitations greater than 0.030388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9946 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 | -0.418967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
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 : 16.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3801 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6199 %
||T1||/||T2|| : 0.0618
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 | | 0.061648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.012330
Printed all double excitations greater than 0.199620
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= 0.619388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406033 11.048715
2 0.477541 12.994559
3 0.619388 16.854397
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 -7.007465738138995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
||T1||/||T2|| : 6.5051
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988390
Printed all double excitations greater than 0.030388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9946 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 | -0.418967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
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 : 16.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3801 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6199 %
||T1||/||T2|| : 0.0618
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 | | 0.061648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.012330
Printed all double excitations greater than 0.199620
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= 0.477541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406033 11.048715
2 0.477541 12.994559
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 -7.149312162593526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
||T1||/||T2|| : 6.5051
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988390
Printed all double excitations greater than 0.030388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9946 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 | -0.418967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
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= 0.406033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406033 11.048715
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 -7.220820632189796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6914 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
||T1||/||T2|| : 6.5051
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988390
Printed all double excitations greater than 0.030388
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.5906840225
Total MP2 energy: -7.6157155763
Total CC2 energy: -7.6157997004
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1130007 | 3.07491 | 24800.788 | 97.11 |
| ^1A1 | 2 | 0.2360913 | 6.42437 | 51816.049 | 96.96 |
| ^1A1 | 3 | 0.2551579 | 6.94320 | 56000.684 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0905961 | 2.46524 | 19883.540 | 99.59 |
| ^3A1 | 2 | 0.2057709 | 5.59931 | 45161.499 | 99.33 |
| ^3A1 | 3 | 0.2535796 | 6.90025 | 55654.296 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1638741 | 4.45924 | 35966.210 | 95.87 |
| ^1B1 | 2 | 0.2647789 | 7.20500 | 58112.259 | 96.40 |
| ^1B1 | 3 | 0.4408231 | 11.99541 | 96749.487 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1304537 | 3.54983 | 28631.287 | 99.59 |
| ^3B1 | 2 | 0.2490061 | 6.77580 | 54650.514 | 99.12 |
| ^3B1 | 3 | 0.3970829 | 10.80517 | 87149.613 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1638741 | 4.45924 | 35966.210 | 95.87 |
| ^1B2 | 2 | 0.2647789 | 7.20500 | 58112.259 | 96.40 |
| ^1B2 | 3 | 0.4408231 | 11.99541 | 96749.487 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1304537 | 3.54983 | 28631.287 | 99.59 |
| ^3B2 | 2 | 0.2490061 | 6.77580 | 54650.514 | 99.12 |
| ^3B2 | 3 | 0.3970829 | 10.80517 | 87149.613 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4187300 | 11.39422 | 91900.621 | 95.31 |
| ^1A2 | 2 | 0.6941492 | 18.88876 | 152348.133 | 0.27 |
| ^1A2 | 3 | 0.8191766 | 22.29093 | 179788.481 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4143943 | 11.27624 | 90949.041 | 99.49 |
| ^3A2 | 2 | 0.6933240 | 18.86631 | 152167.030 | 0.00 |
| ^3A2 | 3 | 0.8191797 | 22.29101 | 179789.153 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5027989938
2 ^1A1 -7.3797084062
3 ^1A1 -7.3606418094
1 ^3A1 -7.5252036268
2 ^3A1 -7.4100287683
3 ^3A1 -7.3622200681
1 ^1B1 -7.4519255885
2 ^1B1 -7.3510207656
3 ^1B1 -7.1749766001
1 ^3B1 -7.4853459575
2 ^3B1 -7.3667936328
3 ^3B1 -7.2187168436
1 ^1B2 -7.4519255885
2 ^1B2 -7.3510207656
3 ^1B2 -7.1749766001
1 ^3B2 -7.4853459575
2 ^3B2 -7.3667936328
3 ^3B2 -7.2187168436
1 ^1A2 -7.1970696553
2 ^1A2 -6.9216505251
3 ^1A2 -6.7966230968
1 ^3A2 -7.2014053748
2 ^3A2 -6.9224756896
3 ^3A2 -6.7966200360
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6157997004
Total CCSD energy: -7.6268534322
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1047777 | 2.85115 | 22996.045 | 90.91 |
| ^1A1 | 2 | 0.2256104 | 6.13917 | 49515.758 | 91.07 |
| ^1A1 | 3 | 0.2482862 | 6.75621 | 54492.523 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0904471 | 2.46119 | 19850.843 | 98.85 |
| ^3A1 | 2 | 0.2011120 | 5.47254 | 44138.992 | 97.98 |
| ^3A1 | 3 | 0.2469257 | 6.71919 | 54193.928 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
| ^1B1 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
| ^1B1 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
| ^3B1 | 2 | 0.2428547 | 6.60841 | 53300.453 | 97.61 |
| ^3B1 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
| ^1B2 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
| ^1B2 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
| ^3B2 | 2 | 0.2428547 | 6.60841 | 53300.453 | 97.61 |
| ^3B2 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3986905 | 10.84892 | 87502.459 | 81.04 |
| ^1A2 | 2 | 0.5048969 | 13.73894 | 110812.058 | 7.52 |
| ^1A2 | 3 | 0.6144865 | 16.72103 | 134864.195 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4060328 | 11.04871 | 89113.899 | 97.69 |
| ^3A2 | 2 | 0.4775413 | 12.99456 | 104808.193 | 0.00 |
| ^3A2 | 3 | 0.6193877 | 16.85440 | 135939.885 | 0.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5220757398
2 ^1A1 -7.4012430366
3 ^1A1 -7.3785672246
1 ^3A1 -7.5364063372
2 ^3A1 -7.4257413832
3 ^3A1 -7.3799277272
1 ^1B1 -7.4732305154
2 ^1B1 -7.3694932238
3 ^1B1 -7.1977215893
1 ^3B1 -7.4986747132
2 ^3B1 -7.3839986989
3 ^3B1 -7.2362508869
1 ^1B2 -7.4732305154
2 ^1B2 -7.3694932238
3 ^1B2 -7.1977215893
1 ^3B2 -7.4986747132
2 ^3B2 -7.3839986989
3 ^3B2 -7.2362508869
1 ^1A2 -7.2281628881
2 ^1A2 -7.1219565422
3 ^1A2 -7.0123669413
1 ^3A2 -7.2208206305
2 ^3A2 -7.1493121626
3 ^3A2 -7.0074657381
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6268534322
Total CC3 energy: -7.6268534323
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1047777 | 2.85115 | 22996.045 | 90.91 |
| ^1A1 | 2 | 0.2256104 | 6.13917 | 49515.757 | 91.07 |
| ^1A1 | 3 | 0.2482862 | 6.75621 | 54492.523 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0904471 | 2.46119 | 19850.842 | 98.85 |
| ^3A1 | 2 | 0.2011120 | 5.47254 | 44138.992 | 97.98 |
| ^3A1 | 3 | 0.2469257 | 6.71919 | 54193.927 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
| ^1B1 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
| ^1B1 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
| ^3B1 | 2 | 0.2428547 | 6.60841 | 53300.452 | 97.61 |
| ^3B1 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
| ^1B2 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
| ^1B2 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
| ^3B2 | 2 | 0.2428547 | 6.60841 | 53300.452 | 97.61 |
| ^3B2 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3986905 | 10.84892 | 87502.459 | 81.04 |
| ^1A2 | 2 | 0.5048969 | 13.73894 | 110812.058 | 7.52 |
| ^1A2 | 3 | 0.6144865 | 16.72103 | 134864.195 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4060328 | 11.04871 | 89113.898 | 97.69 |
| ^3A2 | 2 | 0.4775413 | 12.99456 | 104808.193 | 0.00 |
| ^3A2 | 3 | 0.6193877 | 16.85440 | 135939.885 | 0.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5220757402
2 ^1A1 -7.4012430406
3 ^1A1 -7.3785672256
1 ^3A1 -7.5364063392
2 ^3A1 -7.4257413830
3 ^3A1 -7.3799277291
1 ^1B1 -7.4732305164
2 ^1B1 -7.3694932247
3 ^1B1 -7.1977215904
1 ^3B1 -7.4986747148
2 ^3B1 -7.3839987009
3 ^3B1 -7.2362508885
1 ^1B2 -7.4732305164
2 ^1B2 -7.3694932247
3 ^1B2 -7.1977215904
1 ^3B2 -7.4986747148
2 ^3B2 -7.3839987009
3 ^3B2 -7.2362508885
1 ^1A2 -7.2281628890
2 ^1A2 -7.1219565424
3 ^1A2 -7.0123669413
1 ^3A2 -7.2208206322
2 ^3A2 -7.1493121626
3 ^3A2 -7.0074657381
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 119.164 17.139
Date and time (Linux) : Wed Oct 9 17:21:27 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 59 seconds
Total wall time used in DALTON: 17.20 seconds
Date and time (Linux) : Wed Oct 9 17:21:27 2019
Host name : nazare086.cluster
Reference in New Issue Copy Permalink