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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 17:21:11 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 -0.17584557 Isotope 1
1 : 0.00000000 0.00000000 1.22415443 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 -0.1758455750
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.483673 0.000000 1.000000 0.000000
IC 0.483673 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1044877.94 MHz ( 34.853377 cm-1)
@ Nuclear repulsion energy : 2.142857142857 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 0.69661770 1.77062547 5.90617082
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.570353 -0.508791 -0.154799 -0.070057
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 17:21:11 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.61462462780 7.83D-01 -7.61D+00 2 0 0 0
Virial theorem: -V/T = 1.845377
@ MULPOP Li 0.51; H -0.51;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.65790817253 1.89D-01 -4.33D-02 2 0 0 0
Virial theorem: -V/T = 1.884964
@ MULPOP Li -0.46; H 0.46;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.66423919939 5.53D-02 -6.33D-03 2 0 0 0
Virial theorem: -V/T = 1.892044
@ MULPOP Li -0.69; H 0.69;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.66568294894 2.14D-02 -1.44D-03 2 0 0 0
Virial theorem: -V/T = 1.893392
@ MULPOP Li -0.71; H 0.71;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.66601524782 4.55D-03 -3.32D-04 2 0 0 0
Virial theorem: -V/T = 1.893821
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 6 -7.66603269488 7.40D-04 -1.74D-05 2 0 0 0
Virial theorem: -V/T = 1.893862
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 7 -7.66603307916 5.96D-05 -3.84D-07 2 0 0 0
Virial theorem: -V/T = 1.893885
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 8 -7.66603308053 6.17D-06 -1.37D-09 2 0 0 0
Virial theorem: -V/T = 1.893885
@ MULPOP Li -0.71; H 0.71;
-----------------------------------------------------------------------------
@ 9 -7.66603308054 6.33D-07 -1.04D-11 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.666033080544 6.33D-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 -2.53508266 -0.30816338 0.00493408 0.09019457 0.14082787
0.34859805 0.37401509 0.65364149 0.85221787 1.62854257
3.06711908
2 B1 0.04536411 0.17490518 0.37176611 1.66889364
3 B2 0.04536411 0.17490518 0.37176611 1.66889364
4 A2 0.37401509
E(LUMO) : 0.00493408 au (symmetry 1)
- E(HOMO) : -0.30816338 au (symmetry 1)
------------------------------------------
gap : 0.31309746 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.666033080544
@ Nuclear repulsion: 2.142857142857
@ Electronic energy: -9.808890223401
@ Final gradient norm: 0.000000633115
Date and time (Linux) : Wed Oct 9 17:21:11 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9925 0.0284 -0.0425 0.0786 -0.1056 0.0285 -0.0000
2 Li :s 0.0143 0.9050 0.0094 0.2562 -0.6736 0.1653 -0.0000
3 Li :s -0.0096 -0.0585 0.8962 -0.6983 1.4875 0.2313 0.0000
4 Li :pz 0.0128 0.6013 -0.2057 0.5866 0.8639 -0.1232 -0.0000
5 Li :pz 0.0012 -0.0968 -0.4785 -1.0965 -0.3650 0.1424 0.0000
6 Li :dxx 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 -0.5000
7 Li :dyy 0.0038 -0.0460 -0.0413 -0.0127 -0.1559 -0.3714 0.5000
8 Li :dzz 0.0077 0.0165 -0.0041 0.0367 -0.1766 0.4740 0.0000
9 H :s 0.0940 0.9081 -0.2015 0.2138 -0.1304 0.2458 0.0000
10 H :s -0.0977 -0.7823 0.0065 -0.0883 -0.3480 -0.3856 -0.0000
11 H :pz -0.0101 -0.0290 0.0183 -0.0231 0.0481 -0.0276 0.0000
Orbital 8 9 10 11
1 Li :s 0.2584 0.1009 -3.1228 5.5672
2 Li :s 2.0491 0.7037 -8.7935 12.3728
3 Li :s 0.6026 0.3151 1.1003 -1.3959
4 Li :pz -0.6104 -0.0686 -2.7176 3.4328
5 Li :pz 0.2560 -0.2618 0.4599 -0.5577
6 Li :dxx -0.6768 -0.5986 1.1894 -1.6282
7 Li :dyy -0.6768 -0.5986 1.1894 -1.6282
8 Li :dzz -0.9258 -0.5297 0.4046 -0.9768
9 H :s 0.9430 -2.4678 0.1972 -0.4608
10 H :s -0.4679 3.5106 5.1053 -7.0038
11 H :pz 0.0438 0.1250 1.0279 0.7568
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0706 1.2772 0.1207 -0.4995
2 Li :px 0.9513 -0.8654 -0.0301 0.2186
3 Li :dxz -0.0552 -0.0858 0.9984 -0.3103
4 H :px 0.0177 -0.0037 -0.0121 1.1239
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0706 1.2772 0.1207 -0.4995
2 Li :py 0.9513 -0.8654 -0.0301 0.2186
3 Li :dyz -0.0552 -0.0858 0.9984 -0.3103
4 H :py 0.0177 -0.0037 -0.0121 1.1239
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 17:21:11 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5351
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 : -7.6911439155996035
Iter. 1: Coupled cluster CC2 energy : -7.6911428193401683
Iter. 2: Coupled cluster CC2 energy : -7.6912107224340573
Iter. 3: Coupled cluster CC2 energy : -7.6912196275804563
Iter. 4: Coupled cluster CC2 energy : -7.6912183410848467
Iter. 5: Coupled cluster CC2 energy : -7.6912187976645825
Iter. 6: Coupled cluster CC2 energy : -7.6912188267164998
Iter. 7: Coupled cluster CC2 energy : -7.6912188272675595
CC2 energy converged to within 0.10D-07 is -7.691218827268
Final 2-norm of the CC vector function: 2.07288511D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6660330805
Total MP2 energy: -7.6911439156
Total CC2 energy: -7.6912188273
+--------------------------------------------+
! 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 0.1228739474 3.3435701931
2 0.2413240734 6.5667620802
3 0.2631968245 7.1619499138
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.568344879829059
@@ 1 2 -7.449894753874590
@@ 1 3 -7.428022002785366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0100 %
Double Excitation Contribution : 2.9900 %
||T1||/||T2|| : 5.6960
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 | | 0.905877 |
| 1 1 | 3 1 | 3 | | -0.339989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073943 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094842 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.074688 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058037 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.039809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9057 %
Double Excitation Contribution : 3.0943 %
||T1||/||T2|| : 5.5962
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 | | 0.966879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049776 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.111437 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039632 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053457 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.074750 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.047751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1503 %
Double Excitation Contribution : 3.8497 %
||T1||/||T2|| : 4.9976
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 | | 0.350649 |
| 1 1 | 3 1 | 3 | | 0.907984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.046089 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051210 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087912 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094756 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.074326 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.062912 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.050329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039241
--------------------------
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 0.1013312979 2.7573648806
2 0.2110189684 5.7421182234
3 0.2620230864 7.1300108772
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.589887529331826
@@ 1 2 -7.480199858915638
@@ 1 3 -7.429195740819853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5645 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4355 %
||T1||/||T2|| : 15.1206
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 | | 0.868046 |
| 1 1 | 2 1 | 2 | | -0.356339 |
| 1 1 | 3 1 | 3 | | -0.292475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030127 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033413 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028473 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.022855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.013198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6755 %
||T1||/||T2|| : 12.1261
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 | | 0.291552 |
| 1 1 | 2 1 | 2 | | 0.891337 |
| 1 1 | 3 1 | 3 | | -0.283940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026045 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.038545 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.026970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8750 %
||T1||/||T2|| : 10.6434
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 | | 0.376117 |
| 1 1 | 3 1 | 3 | | 0.901719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039485 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030286 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020993 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044891 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036251 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.032884 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018709
*******************************************************************************
--------------------------
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 0.1711415055 4.6569972614
2 0.2726913977 7.4203103940
3 0.4467370282 12.1563329144
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.520077321733666
@@ 2 2 -7.418527429550277
@@ 2 3 -7.244481799094366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8589 %
Double Excitation Contribution : 4.1411 %
||T1||/||T2|| : 4.8113
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 | | 0.877956 |
| 2 1 | 2 1 | 2 | | 0.432615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088848 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103845 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079220 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.070561 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.050152 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4030 %
Double Excitation Contribution : 3.5970 %
||T1||/||T2|| : 5.1769
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 | | -0.427888 |
| 2 1 | 2 1 | 2 | | 0.883624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048868 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072850 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067871 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.073593 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.077933 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.050673 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.050287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0430 %
Double Excitation Contribution : 2.9570 %
||T1||/||T2|| : 5.7287
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 | | -0.984859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.036090 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035174 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.052455 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.082679 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.059978 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081494 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034392
*******************************************************************************
--------------------------
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 0.1398912560 3.8066347150
2 0.2564508977 6.9783839089
3 0.4036131226 10.9828717514
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.551327571253805
@@ 2 2 -7.434767929544154
@@ 2 3 -7.287605704662203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4383 %
||T1||/||T2|| : 15.0719
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 | | 0.773097 |
| 2 1 | 2 1 | 2 | | 0.603387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023166 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033622 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024016 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027294 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8729 %
||T1||/||T2|| : 10.6564
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 | | -0.619123 |
| 2 1 | 2 1 | 2 | | 0.766173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032157 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042739 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028521 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.031481 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021325 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026641 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034417 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.023248 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.024200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5372 %
||T1||/||T2|| : 13.6072
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 | | 0.215697 |
| 2 1 | 3 1 | 3 | | -0.971245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015166 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016073 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031720 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035824 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029692 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.026406 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.020767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014659
*******************************************************************************
--------------------------
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 0.1711415055 4.6569972614
2 0.2726913977 7.4203103940
3 0.4467370282 12.1563329144
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.520077321733665
@@ 3 2 -7.418527429550276
@@ 3 3 -7.244481799094366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8589 %
Double Excitation Contribution : 4.1411 %
||T1||/||T2|| : 4.8113
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 | | 0.877956 |
| 3 1 | 2 1 | 2 | | 0.432615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088848 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.103845 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079220 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.070561 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.050152 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.195815
Printed all double excitations greater than 0.040699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4030 %
Double Excitation Contribution : 3.5970 %
||T1||/||T2|| : 5.1769
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 | | -0.427888 |
| 3 1 | 2 1 | 2 | | 0.883624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048868 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072850 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067871 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.073593 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.077933 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.050673 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.050287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0430 %
Double Excitation Contribution : 2.9570 %
||T1||/||T2|| : 5.7287
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 | | -0.984859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.036090 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035174 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.052455 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.082679 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.059978 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.081494 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034392
*******************************************************************************
--------------------------
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 0.1398912560 3.8066347150
2 0.2564508977 6.9783839089
3 0.4036131226 10.9828717514
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.551327571253805
@@ 3 2 -7.434767929544155
@@ 3 3 -7.287605704662203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5617 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4383 %
||T1||/||T2|| : 15.0719
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 | | 0.773097 |
| 3 1 | 2 1 | 2 | | 0.603387 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023166 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033622 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024016 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.027294 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.019786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8729 %
||T1||/||T2|| : 10.6564
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 | | -0.619123 |
| 3 1 | 2 1 | 2 | | 0.766173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032157 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042739 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028521 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.031481 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021325 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026641 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034417 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.023248 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.024200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5372 %
||T1||/||T2|| : 13.6072
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 | | 0.215697 |
| 3 1 | 3 1 | 3 | | -0.971245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015166 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.016073 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031720 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035824 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029692 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.026406 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.020767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014659
*******************************************************************************
--------------------------
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. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4262402765 11.5985879306
2 0.7077715398 19.2594433012
3 0.8365960589 22.7649367886
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.264978550732499
@@ 4 2 -6.983447287509707
@@ 4 3 -6.854622768317944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4406 %
Double Excitation Contribution : 4.5594 %
||T1||/||T2|| : 4.5752
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 | | 0.976937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051854 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050159 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.050159 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.065086 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.078858 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.089340 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.089976 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.067774 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.052264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.976937
Printed all double excitations greater than 0.042706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2305 %
Double Excitation Contribution : 99.7695 %
||T1||/||T2|| : 0.0481
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 | | 0.048010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009602
Printed all double excitations greater than 0.199769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7649 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 | 0.707113 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707100 |
+=============================================================================+
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. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4222490719 11.4899817278
2 0.7070549784 19.2399446756
3 0.8365990235 22.7650174586
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.268969755367302
@@ 4 2 -6.984163848840055
@@ 4 3 -6.854619803749928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5300 %
||T1||/||T2|| : 13.6991
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 | | 0.997346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029599 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.038997 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.032350 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.030664 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.025194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2399 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 : 22.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9971 %
||T1||/||T2|| : 0.0054
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 | | -0.005417 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001083
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 : -7.6912188272675595
Iter. 1: Coupled cluster CCSD energy : -7.6982950604171103
Iter. 2: Coupled cluster CCSD energy : -7.7017350065930872
Iter. 3: Coupled cluster CCSD energy : -7.7018991322264378
Iter. 4: Coupled cluster CCSD energy : -7.7019712386340178
Iter. 5: Coupled cluster CCSD energy : -7.7019698825967335
Iter. 6: Coupled cluster CCSD energy : -7.7019733260945191
Iter. 7: Coupled cluster CCSD energy : -7.7019772268976245
Iter. 8: Coupled cluster CCSD energy : -7.7019772898285259
Iter. 9: Coupled cluster CCSD energy : -7.7019771457857109
Iter. 10: Coupled cluster CCSD energy : -7.7019770472422815
Iter. 11: Coupled cluster CCSD energy : -7.7019770294801377
Iter. 12: Coupled cluster CCSD energy : -7.7019770346049690
CCSD energy converged to within 0.10D-07 is -7.701977034605
Final 2-norm of the CC vector function: 2.30561483D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.6912188273
Total CCSD energy: -7.7019770346
+--------------------------------------------+
! 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 0.1144581177 3.1145638179
2 0.2307485570 6.2789876394
3 0.2565168684 6.9801790617
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.587518916858964
@@ 1 2 -7.471228477644259
@@ 1 3 -7.445460166231336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1324 %
Double Excitation Contribution : 8.8676 %
||T1||/||T2|| : 3.2058
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 | | 0.877730 |
| 1 1 | 3 1 | 3 | | -0.326252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3680 %
Double Excitation Contribution : 8.6320 %
||T1||/||T2|| : 3.2534
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 | | 0.929388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2335 %
Double Excitation Contribution : 8.7665 %
||T1||/||T2|| : 3.2260
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 | | 0.346765 |
| 1 1 | 3 1 | 3 | | 0.874692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060509 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.112676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.068450 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145891 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114002 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.106233 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.100434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059217
--------------------------
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 0.1005496247 2.7360944693
2 0.2064348113 5.6173769636
3 0.2552951642 6.9469348012
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.601427409924946
@@ 1 2 -7.495542223339970
@@ 1 3 -7.446681870358875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1806 %
||T1||/||T2|| : 9.1491
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 | | 0.875877 |
| 1 1 | 2 1 | 2 | | -0.327335 |
| 1 1 | 3 1 | 3 | | -0.298306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9027 %
||T1||/||T2|| : 7.1802
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 | | 0.241787 |
| 1 1 | 2 1 | 2 | | 0.904268 |
| 1 1 | 3 1 | 3 | | -0.272464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6448 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3552 %
||T1||/||T2|| : 6.4388
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 | | 0.371081 |
| 1 1 | 3 1 | 3 | | 0.894412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048865 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.060765 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073320 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056356 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.054940 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030694
*******************************************************************************
--------------------------
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 0.1611005343 4.3837685359
2 0.2651922950 7.2162494291
3 0.4350194259 11.8374807358
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.540876500283457
@@ 2 2 -7.436784739591757
@@ 2 3 -7.266957608748666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 2 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 2 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2047 %
Double Excitation Contribution : 9.7953 %
||T1||/||T2|| : 3.0346
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 | | -0.948707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062595
*******************************************************************************
--------------------------
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 0.1369874622 3.7276184653
2 0.2503937903 6.8135616318
3 0.3970901453 10.8053725098
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.564989572426908
@@ 2 2 -7.451583244299850
@@ 2 3 -7.304886889303067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 2 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 2 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9103 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0897 %
||T1||/||T2|| : 6.8450
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 | | -0.968190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
*******************************************************************************
--------------------------
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 0.1611005343 4.3837685359
2 0.2651922950 7.2162494291
3 0.4350194259 11.8374807358
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.540876500283457
@@ 3 2 -7.436784739591758
@@ 3 3 -7.266957608748666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 3 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 3 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2047 %
Double Excitation Contribution : 9.7953 %
||T1||/||T2|| : 3.0346
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 | | -0.948707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062595
*******************************************************************************
--------------------------
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 0.1369874622 3.7276184653
2 0.2503937903 6.8135616318
3 0.3970901453 10.8053725098
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.564989572426909
@@ 3 2 -7.451583244299851
@@ 3 3 -7.304886889303068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 3 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 3 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9103 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0897 %
||T1||/||T2|| : 6.8450
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 | | -0.968190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
*******************************************************************************
--------------------------
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 0.4087406940 11.1224000674
2 0.5317088987 14.4685351314
3 0.6421775926 17.4745412032
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.293236340579811
@@ 4 2 -7.170268135869298
@@ 4 3 -7.059799442006891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3035 %
Double Excitation Contribution : 15.6965 %
||T1||/||T2|| : 2.3175
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 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.918169
Printed all double excitations greater than 0.079238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8396 %
Double Excitation Contribution : 95.1604 %
||T1||/||T2|| : 0.2255
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 | | -0.219992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9001
Printed all single excitations greater than 0.219992
Printed all double excitations greater than 0.195100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4745 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 | 0.658324 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.236321 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.658324 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.236321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
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 0.4136695120 11.2565200273
2 0.5069684064 13.7953120893
3 0.6470942997 17.6083316082
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.288307522594048
@@ 4 2 -7.195008628188051
@@ 4 3 -7.054882734940986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7860 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2140 %
||T1||/||T2|| : 6.6459
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 | | 0.988868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7953 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 | -0.417017 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
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 : 17.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3275 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6725 %
||T1||/||T2|| : 0.0573
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 | | -0.057227 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.656253 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.232977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.656242 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.233002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.057227
Printed all double excitations greater than 0.199672
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 : -7.7019770346049690
Iter. 1: Coupled cluster CC3 energy : -7.7019770346658909
CC3 energy converged to within 0.10D-07 is -7.701977034666
Final 2-norm of the CC vector function: 5.11020615D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.7019770346
Total CC3 energy: -7.7019770347
+--------------------------------------------+
! 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= 0.256517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1144581169 3.1145637963
2 0.2307485537 6.2789875494
3 0.2565168675 6.9801790377
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.587518917716637
@@ 1 2 -7.471228481009496
@@ 1 3 -7.445460167170906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1324 %
Double Excitation Contribution : 8.8676 %
||T1||/||T2|| : 3.2058
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 | | 0.877730 |
| 1 1 | 3 1 | 3 | | -0.326252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3680 %
Double Excitation Contribution : 8.6320 %
||T1||/||T2|| : 3.2534
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 | | 0.929388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2335 %
Double Excitation Contribution : 8.7665 %
||T1||/||T2|| : 3.2260
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 | | 0.346765 |
| 1 1 | 3 1 | 3 | | 0.874692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060509 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.112676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.068450 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145891 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114002 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.106233 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.100434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059217
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= 0.256517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114458 3.114564
2 0.230749 6.278988
3 0.256517 6.980179
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 -7.445460167170905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1324 %
Double Excitation Contribution : 8.8676 %
||T1||/||T2|| : 3.2058
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 | | 0.877730 |
| 1 1 | 3 1 | 3 | | -0.326252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3680 %
Double Excitation Contribution : 8.6320 %
||T1||/||T2|| : 3.2534
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 | | 0.929388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2335 %
Double Excitation Contribution : 8.7665 %
||T1||/||T2|| : 3.2260
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 | | 0.346765 |
| 1 1 | 3 1 | 3 | | 0.874692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060509 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.112676 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.068450 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145891 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114002 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.106233 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.100434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059217
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= 0.230749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114458 3.114564
2 0.230749 6.278988
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 -7.471228481009497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1324 %
Double Excitation Contribution : 8.8676 %
||T1||/||T2|| : 3.2058
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 | | 0.877730 |
| 1 1 | 3 1 | 3 | | -0.326252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3680 %
Double Excitation Contribution : 8.6320 %
||T1||/||T2|| : 3.2534
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 | | 0.929388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102851 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.168169 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095277 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.131947 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058761
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114458 3.114564
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 -7.587518917716637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1324 %
Double Excitation Contribution : 8.8676 %
||T1||/||T2|| : 3.2058
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 | | 0.877730 |
| 1 1 | 3 1 | 3 | | -0.326252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115125 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.166234 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.120749 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.098378 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.096647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059557
--------------------------
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= 0.255295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1005496232 2.7360944294
2 0.2064348110 5.6173769574
3 0.2552951624 6.9469347501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.601427411451917
@@ 1 2 -7.495542223630827
@@ 1 3 -7.446681872299482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1806 %
||T1||/||T2|| : 9.1491
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 | | 0.875877 |
| 1 1 | 2 1 | 2 | | -0.327335 |
| 1 1 | 3 1 | 3 | | -0.298306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9027 %
||T1||/||T2|| : 7.1802
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 | | 0.241787 |
| 1 1 | 2 1 | 2 | | 0.904268 |
| 1 1 | 3 1 | 3 | | -0.272464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6448 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3552 %
||T1||/||T2|| : 6.4388
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 | | 0.371081 |
| 1 1 | 3 1 | 3 | | 0.894412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048865 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.060765 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073320 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056356 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.054940 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030694
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= 0.255295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100550 2.736094
2 0.206435 5.617377
3 0.255295 6.946935
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 -7.446681872299482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1806 %
||T1||/||T2|| : 9.1491
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 | | 0.875877 |
| 1 1 | 2 1 | 2 | | -0.327335 |
| 1 1 | 3 1 | 3 | | -0.298306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9027 %
||T1||/||T2|| : 7.1802
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 | | 0.241787 |
| 1 1 | 2 1 | 2 | | 0.904268 |
| 1 1 | 3 1 | 3 | | -0.272464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6448 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3552 %
||T1||/||T2|| : 6.4388
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 | | 0.371081 |
| 1 1 | 3 1 | 3 | | 0.894412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048865 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.060765 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073320 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056356 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.054940 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030694
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= 0.206435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100550 2.736094
2 0.206435 5.617377
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 -7.495542223630827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1806 %
||T1||/||T2|| : 9.1491
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 | | 0.875877 |
| 1 1 | 2 1 | 2 | | -0.327335 |
| 1 1 | 3 1 | 3 | | -0.298306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0973 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9027 %
||T1||/||T2|| : 7.1802
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 | | 0.241787 |
| 1 1 | 2 1 | 2 | | 0.904268 |
| 1 1 | 3 1 | 3 | | -0.272464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.084049 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.028617 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045159 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.056348 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027588
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100550 2.736094
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 -7.601427411451917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1806 %
||T1||/||T2|| : 9.1491
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 | | 0.875877 |
| 1 1 | 2 1 | 2 | | -0.327335 |
| 1 1 | 3 1 | 3 | | -0.298306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051146 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048653 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.049824 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.043713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
*******************************************************************************
--------------------------
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= 0.435019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611005334 4.3837685114
2 0.2651922942 7.2162494069
3 0.4350194249 11.8374807104
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.540876501244679
@@ 2 2 -7.436784740468934
@@ 2 3 -7.266957609742693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 2 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 2 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2047 %
Double Excitation Contribution : 9.7953 %
||T1||/||T2|| : 3.0346
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 | | -0.948707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062595
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= 0.435019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161101 4.383769
2 0.265192 7.216249
3 0.435019 11.837481
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 -7.266957609742693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 2 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 2 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2047 %
Double Excitation Contribution : 9.7953 %
||T1||/||T2|| : 3.0346
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 | | -0.948707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062595
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= 0.265192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161101 4.383769
2 0.265192 7.216249
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 -7.436784740468934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 2 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 2 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161101 4.383769
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 -7.540876501244679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 2 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
*******************************************************************************
--------------------------
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= 0.397090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1369874608 3.7276184265
2 0.2503937884 6.8135615792
3 0.3970901437 10.8053724673
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.564989573912113
@@ 2 2 -7.451583246293097
@@ 2 3 -7.304886890924799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 2 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 2 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9103 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0897 %
||T1||/||T2|| : 6.8450
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 | | -0.968190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
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= 0.397090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136987 3.727618
2 0.250394 6.813562
3 0.397090 10.805372
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 -7.304886890924799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 2 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 2 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9103 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0897 %
||T1||/||T2|| : 6.8450
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 | | -0.968190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
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= 0.250394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136987 3.727618
2 0.250394 6.813562
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 -7.451583246293097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 2 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 2 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136987 3.727618
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 -7.564989573912113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 2 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
*******************************************************************************
--------------------------
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= 0.435019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611005334 4.3837685114
2 0.2651922942 7.2162494069
3 0.4350194249 11.8374807104
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.540876501244679
@@ 3 2 -7.436784740468934
@@ 3 3 -7.266957609742692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 3 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 3 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2047 %
Double Excitation Contribution : 9.7953 %
||T1||/||T2|| : 3.0346
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 | | -0.948707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062595
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= 0.435019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161101 4.383769
2 0.265192 7.216249
3 0.435019 11.837481
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 -7.266957609742693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 3 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 3 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2047 %
Double Excitation Contribution : 9.7953 %
||T1||/||T2|| : 3.0346
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 | | -0.948707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.117561 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.174216 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.107536 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.140310 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062595
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= 0.265192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161101 4.383769
2 0.265192 7.216249
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 -7.436784740468934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 3 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7655 %
Double Excitation Contribution : 9.2345 %
||T1||/||T2|| : 3.1351
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 | | -0.427738 |
| 3 1 | 2 1 | 2 | | 0.851255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074668 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.124093 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134198 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119413 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.089863 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.099950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161101 4.383769
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 -7.540876501244679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5778 %
Double Excitation Contribution : 10.4222 %
||T1||/||T2|| : 2.9317
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 | | 0.844788 |
| 3 1 | 2 1 | 2 | | 0.425528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.127990 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.156472 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.112192 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.113764 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.107718 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076538 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078340 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189291
Printed all double excitations greater than 0.064567
*******************************************************************************
--------------------------
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= 0.397090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1369874608 3.7276184265
2 0.2503937884 6.8135615792
3 0.3970901437 10.8053724673
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.564989573912113
@@ 3 2 -7.451583246293097
@@ 3 3 -7.304886890924799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 3 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 3 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9103 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0897 %
||T1||/||T2|| : 6.8450
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 | | -0.968190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
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= 0.397090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136987 3.727618
2 0.250394 6.813562
3 0.397090 10.805372
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 -7.304886890924799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 3 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 3 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9103 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0897 %
||T1||/||T2|| : 6.8450
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 | | -0.968190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.070275 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.074548 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051387 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.048841 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
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= 0.250394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136987 3.727618
2 0.250394 6.813562
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 -7.451583246293097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 3 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7293 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2707 %
||T1||/||T2|| : 6.5604
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 | | -0.587650 |
| 3 1 | 2 1 | 2 | | 0.782484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.045178 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058065 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040379 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048231 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.044547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.047698 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061338 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.040115 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.042241 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136987 3.727618
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 -7.564989573912113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3699 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6301 %
||T1||/||T2|| : 7.7683
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 | | 0.783460 |
| 3 1 | 2 1 | 2 | | 0.583378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046998 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061909 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042271 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047929 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.043316 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025535
*******************************************************************************
--------------------------
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= 0.642178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4087406933 11.1224000475
2 0.5317088986 14.4685351288
3 0.6421775927 17.4745412049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.293236341372060
@@ 4 2 -7.170268136025112
@@ 4 3 -7.059799442006891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3035 %
Double Excitation Contribution : 15.6965 %
||T1||/||T2|| : 2.3175
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 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.918169
Printed all double excitations greater than 0.079238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8396 %
Double Excitation Contribution : 95.1604 %
||T1||/||T2|| : 0.2255
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 | | -0.219992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9001
Printed all single excitations greater than 0.219992
Printed all double excitations greater than 0.195100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4745 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 | 0.658324 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.236321 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.658324 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.236321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
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= 0.642178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408741 11.122400
2 0.531709 14.468535
3 0.642178 17.474541
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 -7.059799442006891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3035 %
Double Excitation Contribution : 15.6965 %
||T1||/||T2|| : 2.3175
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 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.918169
Printed all double excitations greater than 0.079238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8396 %
Double Excitation Contribution : 95.1604 %
||T1||/||T2|| : 0.2255
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 | | -0.219992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9001
Printed all single excitations greater than 0.043998
Printed all double excitations greater than 0.195100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4745 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 | 0.658324 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.236321 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.658324 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.236321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
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= 0.531709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408741 11.122400
2 0.531709 14.468535
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 -7.170268136025112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3035 %
Double Excitation Contribution : 15.6965 %
||T1||/||T2|| : 2.3175
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 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.918169
Printed all double excitations greater than 0.079238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8396 %
Double Excitation Contribution : 95.1604 %
||T1||/||T2|| : 0.2255
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 | | -0.219992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.426629 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.458710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.458710 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.398748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9001
Printed all single excitations greater than 0.043998
Printed all double excitations greater than 0.195100
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408741 11.122400
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 -7.293236341372060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3035 %
Double Excitation Contribution : 15.6965 %
||T1||/||T2|| : 2.3175
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 | | 0.918169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090746 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121832 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.121832 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.157212 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.087348 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.087348 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.110848 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.144893 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104041 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.107951 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.099726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.918169
Printed all double excitations greater than 0.079238
*******************************************************************************
--------------------------
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= 0.647094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4136695103 11.2565199820
2 0.5069684065 13.7953120910
3 0.6470942997 17.6083316100
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.288307524318336
@@ 4 2 -7.195008628188051
@@ 4 3 -7.054882734935648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7860 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2140 %
||T1||/||T2|| : 6.6459
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 | | 0.988868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7953 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 | -0.417017 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
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 : 17.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3275 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6725 %
||T1||/||T2|| : 0.0573
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 | | -0.057227 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.656253 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.232977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.656242 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.233002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.057227
Printed all double excitations greater than 0.199672
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= 0.647094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413670 11.256520
2 0.506968 13.795312
3 0.647094 17.608332
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 -7.054882734935648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7860 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2140 %
||T1||/||T2|| : 6.6459
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 | | 0.988868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988868
Printed all double excitations greater than 0.029759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7953 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 | -0.417017 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
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 : 17.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3275 %
Double Excitation Contribution (+/-): 0.0000 % / 99.6725 %
||T1||/||T2|| : 0.0573
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 | | -0.057227 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.656253 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.232977 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.656242 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.233002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.057227
Printed all double excitations greater than 0.199672
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= 0.506968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413670 11.256520
2 0.506968 13.795312
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 -7.195008628188051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7860 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2140 %
||T1||/||T2|| : 6.6459
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 | | 0.988868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988868
Printed all double excitations greater than 0.029759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7953 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 | -0.417017 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.470658 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.470657 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.465534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
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= 0.413670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413670 11.256520
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 -7.288307524318335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7860 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2140 %
||T1||/||T2|| : 6.6459
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 | | 0.988868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.065961 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082149 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059228 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.058047 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.988868
Printed all double excitations greater than 0.029759
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6660330805
Total MP2 energy: -7.6911439156
Total CC2 energy: -7.6912188273
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1228739 | 3.34357 | 26967.714 | 97.01 |
| ^1A1 | 2 | 0.2413241 | 6.56676 | 52964.512 | 96.91 |
| ^1A1 | 3 | 0.2631968 | 7.16195 | 57765.025 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1013313 | 2.75736 | 22239.649 | 99.56 |
| ^3A1 | 2 | 0.2110190 | 5.74212 | 46313.310 | 99.32 |
| ^3A1 | 3 | 0.2620231 | 7.13001 | 57507.420 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1711415 | 4.65700 | 37561.218 | 95.86 |
| ^1B1 | 2 | 0.2726914 | 7.42031 | 59848.843 | 96.40 |
| ^1B1 | 3 | 0.4467370 | 12.15633 | 98047.444 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1398913 | 3.80663 | 30702.582 | 99.56 |
| ^3B1 | 2 | 0.2564509 | 6.97838 | 56284.466 | 99.13 |
| ^3B1 | 3 | 0.4036131 | 10.98287 | 88582.840 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1711415 | 4.65700 | 37561.218 | 95.86 |
| ^1B2 | 2 | 0.2726914 | 7.42031 | 59848.843 | 96.40 |
| ^1B2 | 3 | 0.4467370 | 12.15633 | 98047.444 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1398913 | 3.80663 | 30702.582 | 99.56 |
| ^3B2 | 2 | 0.2564509 | 6.97838 | 56284.466 | 99.13 |
| ^3B2 | 3 | 0.4036131 | 10.98287 | 88582.840 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4262403 | 11.59859 | 93548.927 | 95.44 |
| ^1A2 | 2 | 0.7077715 | 19.25944 | 155337.896 | 0.23 |
| ^1A2 | 3 | 0.8365961 | 22.76494 | 183611.610 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4222491 | 11.48998 | 92672.959 | 99.47 |
| ^3A2 | 2 | 0.7070550 | 19.23994 | 155180.629 | 0.00 |
| ^3A2 | 3 | 0.8365990 | 22.76502 | 183612.261 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5683448798
2 ^1A1 -7.4498947539
3 ^1A1 -7.4280220028
1 ^3A1 -7.5898875293
2 ^3A1 -7.4801998589
3 ^3A1 -7.4291957408
1 ^1B1 -7.5200773217
2 ^1B1 -7.4185274296
3 ^1B1 -7.2444817991
1 ^3B1 -7.5513275713
2 ^3B1 -7.4347679295
3 ^3B1 -7.2876057047
1 ^1B2 -7.5200773217
2 ^1B2 -7.4185274296
3 ^1B2 -7.2444817991
1 ^3B2 -7.5513275713
2 ^3B2 -7.4347679295
3 ^3B2 -7.2876057047
1 ^1A2 -7.2649785507
2 ^1A2 -6.9834472875
3 ^1A2 -6.8546227683
1 ^3A2 -7.2689697554
2 ^3A2 -6.9841638488
3 ^3A2 -6.8546198037
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.6912188273
Total CCSD energy: -7.7019770346
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1144581 | 3.11456 | 25120.653 | 91.13 |
| ^1A1 | 2 | 0.2307486 | 6.27899 | 50643.454 | 91.37 |
| ^1A1 | 3 | 0.2565169 | 6.98018 | 56298.945 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1005496 | 2.73609 | 22068.092 | 98.82 |
| ^3A1 | 2 | 0.2064348 | 5.61738 | 45307.204 | 98.10 |
| ^3A1 | 3 | 0.2552952 | 6.94693 | 56030.812 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 |
| ^1B1 | 2 | 0.2651923 | 7.21625 | 58202.981 | 90.77 |
| ^1B1 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 |
| ^3B1 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 |
| ^3B1 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 |
| ^1B2 | 2 | 0.2651923 | 7.21625 | 58202.981 | 90.77 |
| ^1B2 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 |
| ^3B2 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 |
| ^3B2 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4087407 | 11.12240 | 89708.212 | 84.30 |
| ^1A2 | 2 | 0.5317089 | 14.46854 | 116696.613 | 4.84 |
| ^1A2 | 3 | 0.6421776 | 17.47454 | 140941.689 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4136695 | 11.25652 | 90789.963 | 97.79 |
| ^3A2 | 2 | 0.5069684 | 13.79531 | 111266.703 | 0.00 |
| ^3A2 | 3 | 0.6470943 | 17.60833 | 142020.782 | 0.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5875189169
2 ^1A1 -7.4712284776
3 ^1A1 -7.4454601662
1 ^3A1 -7.6014274099
2 ^3A1 -7.4955422233
3 ^3A1 -7.4466818704
1 ^1B1 -7.5408765003
2 ^1B1 -7.4367847396
3 ^1B1 -7.2669576087
1 ^3B1 -7.5649895724
2 ^3B1 -7.4515832443
3 ^3B1 -7.3048868893
1 ^1B2 -7.5408765003
2 ^1B2 -7.4367847396
3 ^1B2 -7.2669576087
1 ^3B2 -7.5649895724
2 ^3B2 -7.4515832443
3 ^3B2 -7.3048868893
1 ^1A2 -7.2932363406
2 ^1A2 -7.1702681359
3 ^1A2 -7.0597994420
1 ^3A2 -7.2883075226
2 ^3A2 -7.1950086282
3 ^3A2 -7.0548827349
Total SCF energy: -7.6660330805
Total RSTAR energy: -7.7019770346
Total CC3 energy: -7.7019770347
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1144581 | 3.11456 | 25120.653 | 91.13 |
| ^1A1 | 2 | 0.2307486 | 6.27899 | 50643.453 | 91.37 |
| ^1A1 | 3 | 0.2565169 | 6.98018 | 56298.944 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1005496 | 2.73609 | 22068.091 | 98.82 |
| ^3A1 | 2 | 0.2064348 | 5.61738 | 45307.204 | 98.10 |
| ^3A1 | 3 | 0.2552952 | 6.94693 | 56030.811 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 |
| ^1B1 | 2 | 0.2651923 | 7.21625 | 58202.980 | 90.77 |
| ^1B1 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 |
| ^3B1 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 |
| ^3B1 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611005 | 4.38377 | 35357.480 | 89.58 |
| ^1B2 | 2 | 0.2651923 | 7.21625 | 58202.980 | 90.77 |
| ^1B2 | 3 | 0.4350194 | 11.83748 | 95475.727 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1369875 | 3.72762 | 30065.272 | 98.37 |
| ^3B2 | 2 | 0.2503938 | 6.81356 | 54955.084 | 97.73 |
| ^3B2 | 3 | 0.3970901 | 10.80537 | 87151.212 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4087407 | 11.12240 | 89708.212 | 84.30 |
| ^1A2 | 2 | 0.5317089 | 14.46854 | 116696.613 | 4.84 |
| ^1A2 | 3 | 0.6421776 | 17.47454 | 140941.689 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4136695 | 11.25652 | 90789.962 | 97.79 |
| ^3A2 | 2 | 0.5069684 | 13.79531 | 111266.703 | 0.00 |
| ^3A2 | 3 | 0.6470943 | 17.60833 | 142020.782 | 0.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5875189177
2 ^1A1 -7.4712284810
3 ^1A1 -7.4454601672
1 ^3A1 -7.6014274115
2 ^3A1 -7.4955422236
3 ^3A1 -7.4466818723
1 ^1B1 -7.5408765012
2 ^1B1 -7.4367847405
3 ^1B1 -7.2669576097
1 ^3B1 -7.5649895739
2 ^3B1 -7.4515832463
3 ^3B1 -7.3048868909
1 ^1B2 -7.5408765012
2 ^1B2 -7.4367847405
3 ^1B2 -7.2669576097
1 ^3B2 -7.5649895739
2 ^3B2 -7.4515832463
3 ^3B2 -7.3048868909
1 ^1A2 -7.2932363414
2 ^1A2 -7.1702681360
3 ^1A2 -7.0597994420
1 ^3A2 -7.2883075243
2 ^3A2 -7.1950086282
3 ^3A2 -7.0548827349
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 116.419 16.548
Date and time (Linux) : Wed Oct 9 17:21:28 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 57 seconds
Total wall time used in DALTON: 16.61 seconds
Date and time (Linux) : Wed Oct 9 17:21:28 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink