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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 17:21:06 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.15072478 Isotope 1
1 : 0.00000000 0.00000000 1.04927522 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 -0.1507247786
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0492752214
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.355351 0.000000 1.000000 0.000000
IC 0.355351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1422194.98 MHz ( 47.439318 cm-1)
@ Nuclear repulsion energy : 2.500000000000 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 0.59710089 1.51767897 5.06243213
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.600267 -0.480772 -0.151549 -0.071412
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 17:21:06 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -7.42401734250 1.04D+00 -7.42D+00 2 0 0 0
Virial theorem: -V/T = 1.805566
@ MULPOP Li 0.46; H -0.46;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.48872850826 2.25D-01 -6.47D-02 2 0 0 0
Virial theorem: -V/T = 1.858816
@ MULPOP Li -0.67; H 0.67;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.49665362899 6.20D-02 -7.93D-03 2 0 0 0
Virial theorem: -V/T = 1.867328
@ MULPOP Li -0.93; H 0.93;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.49849731576 2.82D-02 -1.84D-03 2 0 0 0
Virial theorem: -V/T = 1.868550
@ MULPOP Li -0.96; H 0.96;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.49913040689 6.79D-03 -6.33D-04 2 0 0 0
Virial theorem: -V/T = 1.868864
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 6 -7.49917645039 1.45D-03 -4.60D-05 2 0 0 0
Virial theorem: -V/T = 1.868878
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 7 -7.49917839938 1.14D-04 -1.95D-06 2 0 0 0
Virial theorem: -V/T = 1.868904
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 8 -7.49917840478 1.35D-05 -5.40D-09 2 0 0 0
Virial theorem: -V/T = 1.868905
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 9 -7.49917840483 1.79D-06 -4.90D-11 2 0 0 0
Virial theorem: -V/T = 1.868906
@ MULPOP Li -0.97; H 0.97;
-----------------------------------------------------------------------------
@ 10 -7.49917840483 3.72D-07 -8.60D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.499178404829 3.72D-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 -2.63733808 -0.29471246 0.00097525 0.08876938 0.13411018
0.35030371 0.36959419 0.64793686 0.81747066 1.63129507
3.29096513
2 B1 0.04373098 0.16495240 0.36880107 1.57076713
3 B2 0.04373098 0.16495240 0.36880107 1.57076713
4 A2 0.36959419
E(LUMO) : 0.00097525 au (symmetry 1)
- E(HOMO) : -0.29471246 au (symmetry 1)
------------------------------------------
gap : 0.29568771 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.499178404829
@ Nuclear repulsion: 2.500000000000
@ Electronic energy: -9.999178404829
@ Final gradient norm: 0.000000372181
Date and time (Linux) : Wed Oct 9 17:21:06 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0131 0.0768 -0.0577 0.0999 -0.1369 0.0618 0.0000
2 Li :s 0.0832 1.1233 -0.0616 0.3336 -0.7742 0.2834 0.0000
3 Li :s -0.0250 -0.0871 0.8834 -0.6116 1.5558 0.1817 -0.0000
4 Li :pz 0.0393 0.6479 -0.2893 0.6798 0.7702 -0.0703 0.0000
5 Li :pz -0.0028 -0.1111 -0.4403 -1.1333 -0.3019 0.1217 -0.0000
6 Li :dxx 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 -0.5000
7 Li :dyy 0.0014 -0.0590 -0.0357 -0.0271 -0.1401 -0.3741 0.5000
8 Li :dzz 0.0099 -0.0063 -0.0041 0.0231 -0.1759 0.4795 -0.0000
9 H :s 0.1408 0.9220 -0.2460 0.2482 -0.1586 0.2794 -0.0000
10 H :s -0.1976 -0.9160 0.1236 -0.2358 -0.2769 -0.4707 -0.0000
11 H :pz -0.0157 -0.0208 0.0182 -0.0275 0.0450 -0.0256 -0.0000
Orbital 8 9 10 11
1 Li :s -0.2135 -0.1520 -3.7010 5.6572
2 Li :s -1.9933 -0.2965 -10.6954 12.3201
3 Li :s -0.6418 0.4037 1.3428 -1.4147
4 Li :pz 0.5977 -0.1011 -2.7735 2.8162
5 Li :pz -0.2327 -0.2615 0.4984 -0.4837
6 Li :dxx 0.7143 -0.4512 1.4201 -1.6167
7 Li :dyy 0.7143 -0.4512 1.4201 -1.6167
8 Li :dzz 0.9268 -0.3817 0.7165 -1.1882
9 H :s -0.7449 -2.6577 -0.2255 -0.6408
10 H :s 0.1704 4.0346 6.1591 -6.3966
11 H :pz -0.0793 0.0785 1.1702 0.7740
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.1013 -1.2749 0.1156 -0.5454
2 Li :px 0.9297 0.8897 -0.0271 0.2431
3 Li :dxz -0.0581 0.0833 0.9961 -0.2879
4 H :px 0.0208 0.0033 -0.0042 1.1285
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.1013 -1.2749 0.1156 -0.5454
2 Li :py 0.9297 0.8897 -0.0271 0.2431
3 Li :dyz -0.0581 0.0833 0.9961 -0.2879
4 H :py 0.0208 0.0033 -0.0042 1.1285
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 17:21:06 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.6373
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 : -7.5240352773055870
Iter. 1: Coupled cluster CC2 energy : -7.5240336055979187
Iter. 2: Coupled cluster CC2 energy : -7.5241207070040694
Iter. 3: Coupled cluster CC2 energy : -7.5241316709182717
Iter. 4: Coupled cluster CC2 energy : -7.5241306346365890
Iter. 5: Coupled cluster CC2 energy : -7.5241314852781080
Iter. 6: Coupled cluster CC2 energy : -7.5241315046067516
Iter. 7: Coupled cluster CC2 energy : -7.5241314974862918
CC2 energy converged to within 0.10D-07 is -7.524131497486
Final 2-norm of the CC vector function: 3.18477768D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4991784048
Total MP2 energy: -7.5240352773
Total CC2 energy: -7.5241314975
+--------------------------------------------+
! 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 0.1016413581 2.7658020457
2 0.2300884340 6.2610247803
3 0.2462389476 6.7005026105
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.422490139428086
@@ 1 2 -7.294043063467720
@@ 1 3 -7.277892549888390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2264 %
Double Excitation Contribution : 2.7736 %
||T1||/||T2|| : 5.9206
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 | | 0.904262 |
| 1 1 | 3 1 | 3 | | -0.338840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078257 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087472 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070733 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.051971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0584 %
Double Excitation Contribution : 2.9416 %
||T1||/||T2|| : 5.7441
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 | | 0.966567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048417 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.105142 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039392 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052055 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.069723 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.043957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9903 %
Double Excitation Contribution : 4.0097 %
||T1||/||T2|| : 4.8928
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 | | 0.333892 |
| 1 1 | 3 1 | 3 | | 0.915591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.052581 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.098821 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.096466 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.070067 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060168 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.048237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040048
--------------------------
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 0.0778965675 2.1196734268
2 0.2000903900 5.4447364778
3 0.2439197096 6.6373929345
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.446234929988799
@@ 1 2 -7.324041107529286
@@ 1 3 -7.280211787879224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6154 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3846 %
||T1||/||T2|| : 16.0937
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 | | 0.871994 |
| 1 1 | 2 1 | 2 | | -0.357481 |
| 1 1 | 3 1 | 3 | | -0.280598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026600 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.012482 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032447 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.025568 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3274 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6726 %
||T1||/||T2|| : 12.1522
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 | | 0.277151 |
| 1 1 | 2 1 | 2 | | 0.881680 |
| 1 1 | 3 1 | 3 | | -0.327384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053617 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.024605 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.036259 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.026384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1500 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8500 %
||T1||/||T2|| : 10.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.378106 |
| 1 1 | 2 1 | 2 | | 0.204950 |
| 1 1 | 3 1 | 3 | | 0.891161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041766 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030263 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020529 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043067 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034509 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031025 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.020721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018439
*******************************************************************************
--------------------------
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 0.1555374971 4.2323905933
2 0.2557697817 6.9598497999
3 0.4339786127 11.8091587679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.368594000361701
@@ 2 2 -7.268361715756819
@@ 2 3 -7.090152884828069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution : 4.1402 %
||T1||/||T2|| : 4.8118
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 | | 0.872361 |
| 2 1 | 2 1 | 2 | | -0.444371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096527 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098252 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077876 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.065223 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.047295 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042930 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3802 %
Double Excitation Contribution : 3.6198 %
||T1||/||T2|| : 5.1600
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 | | 0.438920 |
| 2 1 | 2 1 | 2 | | 0.877915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055742 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071871 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.040764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046877 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072789 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.070214 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.074594 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.045866 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.046459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0335 %
Double Excitation Contribution : 2.9665 %
||T1||/||T2|| : 5.7193
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 | | -0.984956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045722 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041456 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.055405 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.078236 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.054805 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.075950 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034447
*******************************************************************************
--------------------------
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 0.1192788213 3.2457418340
2 0.2406224052 6.5476687168
3 0.3893283322 10.5941628305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.404852676204135
@@ 2 2 -7.283509092309088
@@ 2 3 -7.134803165314772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6148 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3852 %
||T1||/||T2|| : 16.0803
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 | | 0.762192 |
| 2 1 | 2 1 | 2 | | -0.619230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023513 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030061 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021894 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.024472 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.017956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8807 %
||T1||/||T2|| : 10.6089
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 | | 0.633018 |
| 2 1 | 2 1 | 2 | | 0.757375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035821 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041815 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028112 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030666 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021463 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029018 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032740 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022261 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4905 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5095 %
||T1||/||T2|| : 13.9735
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 | | -0.199855 |
| 2 1 | 3 1 | 3 | | -0.974848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.015312 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034091 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.033998 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.028532 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.019314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014276
*******************************************************************************
--------------------------
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 0.1555374971 4.2323905933
2 0.2557697817 6.9598497999
3 0.4339786127 11.8091587679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.368594000361700
@@ 3 2 -7.268361715756819
@@ 3 3 -7.090152884828068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8598 %
Double Excitation Contribution : 4.1402 %
||T1||/||T2|| : 4.8118
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 | | 0.872361 |
| 3 1 | 2 1 | 2 | | -0.444371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096527 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098252 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077876 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.065223 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.047295 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042930 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.046728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3802 %
Double Excitation Contribution : 3.6198 %
||T1||/||T2|| : 5.1600
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 | | 0.438920 |
| 3 1 | 2 1 | 2 | | 0.877915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055742 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071871 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.040764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.046877 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072789 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.070214 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.074594 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.045866 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.046459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0335 %
Double Excitation Contribution : 2.9665 %
||T1||/||T2|| : 5.7193
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 | | -0.984956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045722 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.041456 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.055405 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.078236 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.054805 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.075950 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034447
*******************************************************************************
--------------------------
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 0.1192788213 3.2457418340
2 0.2406224052 6.5476687168
3 0.3893283322 10.5941628305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.404852676204135
@@ 3 2 -7.283509092309089
@@ 3 3 -7.134803165314771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6148 %
Double Excitation Contribution (+/-): 0.0000 % / 0.3852 %
||T1||/||T2|| : 16.0803
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 | | 0.762192 |
| 3 1 | 2 1 | 2 | | -0.619230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023513 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030061 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021894 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.024472 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.017956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8807 %
||T1||/||T2|| : 10.6089
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 | | 0.633018 |
| 3 1 | 2 1 | 2 | | 0.757375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035821 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041815 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028112 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030666 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021463 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.029018 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032740 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022261 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4905 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5095 %
||T1||/||T2|| : 13.9735
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 | | -0.199855 |
| 3 1 | 3 1 | 3 | | -0.974848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.015312 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034091 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.033998 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.028532 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.024614 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.019314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014276
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4101345779 11.1603295757
2 0.6778908800 18.4463491895
3 0.7981082949 21.7176314539
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.113996919634201
@@ 4 2 -6.846240617436615
@@ 4 3 -6.726023202579103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0967 %
Double Excitation Contribution : 4.9033 %
||T1||/||T2|| : 4.4039
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 | | 0.975175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063075 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.058241 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.058241 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.071407 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.085011 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.085719 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.088467 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.063598 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.049654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3373 %
Double Excitation Contribution : 99.6627 %
||T1||/||T2|| : 0.0582
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 | | 0.058074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.011615
Printed all double excitations greater than 0.199662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707103 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4053477394 11.0300730762
2 0.6768868725 18.4190287532
3 0.7981114065 21.7177161253
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.118783758059232
@@ 4 2 -6.847244625024925
@@ 4 3 -6.726020090961666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5053 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4947 %
||T1||/||T2|| : 14.1819
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 | | 0.997523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.031506 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.036581 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.030750 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.028173 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.023600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4190 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 : 21.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0033 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9967 %
||T1||/||T2|| : 0.0057
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 | | -0.005712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001142
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 : -7.5241314974862918
Iter. 1: Coupled cluster CCSD energy : -7.5313674195333746
Iter. 2: Coupled cluster CCSD energy : -7.5351900180235445
Iter. 3: Coupled cluster CCSD energy : -7.5354096486662874
Iter. 4: Coupled cluster CCSD energy : -7.5355148679359267
Iter. 5: Coupled cluster CCSD energy : -7.5355132700666800
Iter. 6: Coupled cluster CCSD energy : -7.5355246280383597
Iter. 7: Coupled cluster CCSD energy : -7.5355312048176364
Iter. 8: Coupled cluster CCSD energy : -7.5355303340679285
Iter. 9: Coupled cluster CCSD energy : -7.5355302668630371
Iter. 10: Coupled cluster CCSD energy : -7.5355302011136480
Iter. 11: Coupled cluster CCSD energy : -7.5355301867835607
Iter. 12: Coupled cluster CCSD energy : -7.5355301906222065
CCSD energy converged to within 0.10D-07 is -7.535530190622
Final 2-norm of the CC vector function: 3.53346205D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5241314975
Total CCSD energy: -7.5355301906
+--------------------------------------------+
! 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 0.0936278406 2.5477431438
2 0.2200084701 5.9867350103
3 0.2389484294 6.5021175192
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.441902350004455
@@ 1 2 -7.315521720486140
@@ 1 3 -7.296581761207304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5596 %
Double Excitation Contribution : 9.4404 %
||T1||/||T2|| : 3.0972
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 | | 0.873940 |
| 1 1 | 3 1 | 3 | | -0.321508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7376 %
Double Excitation Contribution : 9.2624 %
||T1||/||T2|| : 3.1299
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 | | 0.927469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2061 %
Double Excitation Contribution : 9.7939 %
||T1||/||T2|| : 3.0349
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 | | 0.335215 |
| 1 1 | 3 1 | 3 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137798 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066695 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.150520 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.115521 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.099123 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.189954
Printed all double excitations greater than 0.062590
--------------------------
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 0.0786569517 2.1403645346
2 0.1953496463 5.3157342806
3 0.2373807253 6.4594581204
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.456873238880158
@@ 1 2 -7.340180544326708
@@ 1 3 -7.298149465314673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0933 %
||T1||/||T2|| : 9.5115
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 | | 0.879077 |
| 1 1 | 2 1 | 2 | | -0.331103 |
| 1 1 | 3 1 | 3 | | -0.286080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8043 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1957 %
||T1||/||T2|| : 6.6741
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 | | 0.229987 |
| 1 1 | 2 1 | 2 | | 0.894482 |
| 1 1 | 3 1 | 3 | | -0.309106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4115 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5885 %
||T1||/||T2|| : 6.1345
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 | | 0.368977 |
| 1 1 | 2 1 | 2 | | 0.205927 |
| 1 1 | 3 1 | 3 | | 0.885577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056860 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.070477 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035335 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075169 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057117 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032178
*******************************************************************************
--------------------------
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 0.1450148413 3.9460545628
2 0.2484350393 6.7602613047
3 0.4225646444 11.4985688917
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.390515349319669
@@ 2 2 -7.287095151354918
@@ 2 3 -7.112965546243857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 2 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 2 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1678 %
Double Excitation Contribution : 10.8322 %
||T1||/||T2|| : 2.8691
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 | | -0.943637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065825
*******************************************************************************
--------------------------
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 0.1178553021 3.2070059072
2 0.2343569082 6.3771758701
3 0.3828158967 10.4169504456
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.417674888499702
@@ 2 2 -7.301173282466838
@@ 2 3 -7.152714293966532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 2 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 2 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5568 %
||T1||/||T2|| : 6.1734
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 | | -0.967778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
*******************************************************************************
--------------------------
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 0.1450148413 3.9460545628
2 0.2484350393 6.7602613047
3 0.4225646444 11.4985688917
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.390515349319668
@@ 3 2 -7.287095151354917
@@ 3 3 -7.112965546243856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 3 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 3 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1678 %
Double Excitation Contribution : 10.8322 %
||T1||/||T2|| : 2.8691
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 | | -0.943637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065825
*******************************************************************************
--------------------------
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 0.1178553021 3.2070059072
2 0.2343569082 6.3771758701
3 0.3828158967 10.4169504456
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.417674888499701
@@ 3 2 -7.301173282466838
@@ 3 3 -7.152714293966532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 3 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 3 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5568 %
||T1||/||T2|| : 6.1734
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 | | -0.967778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
*******************************************************************************
--------------------------
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 0.3854334759 10.4881783995
2 0.4744751862 12.9111265906
3 0.5809503431 15.8084629923
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.150096714743240
@@ 4 2 -7.061055004392971
@@ 4 3 -6.954579847548573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5250 %
Double Excitation Contribution : 25.4750 %
||T1||/||T2|| : 1.7104
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 | | 0.863279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.863279
Printed all double excitations greater than 0.100946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1736 %
Double Excitation Contribution : 86.8264 %
||T1||/||T2|| : 0.3895
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 | | -0.362954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.362954
Printed all double excitations greater than 0.186361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8085 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 | -0.664797 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.213925 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.664797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
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 0.3972882569 10.8107633996
2 0.4423382499 12.0366360691
3 0.5858365941 15.9414246470
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.138241933760489
@@ 4 2 -7.093191940711622
@@ 4 3 -6.949693596496089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5466 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4534 %
||T1||/||T2|| : 6.3055
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 | | 0.987657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.987657
Printed all double excitations greater than 0.031327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0366 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 | 0.426074 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
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 : 15.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4663 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5337 %
||T1||/||T2|| : 0.0684
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 | | -0.068286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.662277 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.210237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.662273 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.210239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.068286
Printed all double excitations greater than 0.199533
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 : -7.5355301906222065
Iter. 1: Coupled cluster CC3 energy : -7.5355301908348027
CC3 energy converged to within 0.10D-07 is -7.535530190835
Final 2-norm of the CC vector function: 8.61620333D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5355301906
Total CC3 energy: -7.5355301908
+--------------------------------------------+
! 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= 0.238948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0936278429 2.5477432070
2 0.2200084665 5.9867349101
3 0.2389484291 6.5021175101
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.441902347894483
@@ 1 2 -7.315521724381276
@@ 1 3 -7.296581761755009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5596 %
Double Excitation Contribution : 9.4404 %
||T1||/||T2|| : 3.0972
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 | | 0.873940 |
| 1 1 | 3 1 | 3 | | -0.321508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7376 %
Double Excitation Contribution : 9.2624 %
||T1||/||T2|| : 3.1299
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 | | 0.927469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2061 %
Double Excitation Contribution : 9.7939 %
||T1||/||T2|| : 3.0349
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 | | 0.335215 |
| 1 1 | 3 1 | 3 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137798 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066695 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.150520 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.115521 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.099123 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.189954
Printed all double excitations greater than 0.062590
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= 0.238948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093628 2.547743
2 0.220008 5.986735
3 0.238948 6.502118
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 -7.296581761755009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5596 %
Double Excitation Contribution : 9.4404 %
||T1||/||T2|| : 3.0972
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 | | 0.873940 |
| 1 1 | 3 1 | 3 | | -0.321508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7376 %
Double Excitation Contribution : 9.2624 %
||T1||/||T2|| : 3.1299
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 | | 0.927469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2061 %
Double Excitation Contribution : 9.7939 %
||T1||/||T2|| : 3.0349
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 | | 0.335215 |
| 1 1 | 3 1 | 3 | | 0.876251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070073 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.137798 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066695 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.150520 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.115521 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.099123 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.189954
Printed all double excitations greater than 0.062590
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= 0.220008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093628 2.547743
2 0.220008 5.986735
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 -7.315521724381276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5596 %
Double Excitation Contribution : 9.4404 %
||T1||/||T2|| : 3.0972
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 | | 0.873940 |
| 1 1 | 3 1 | 3 | | -0.321508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7376 %
Double Excitation Contribution : 9.2624 %
||T1||/||T2|| : 3.1299
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 | | 0.927469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.121714 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.174297 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096828 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.121742 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060869
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093628 2.547743
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 -7.441902347894482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5596 %
Double Excitation Contribution : 9.4404 %
||T1||/||T2|| : 3.0972
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 | | 0.873940 |
| 1 1 | 3 1 | 3 | | -0.321508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.135701 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.172594 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124761 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.085674 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.091779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190326
Printed all double excitations greater than 0.061450
--------------------------
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= 0.237381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0786569490 2.1403644597
2 0.1953496486 5.3157343444
3 0.2373807249 6.4594581106
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.456873241845371
@@ 1 2 -7.340180542196404
@@ 1 3 -7.298149465886859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0933 %
||T1||/||T2|| : 9.5115
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 | | 0.879077 |
| 1 1 | 2 1 | 2 | | -0.331103 |
| 1 1 | 3 1 | 3 | | -0.286080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8043 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1957 %
||T1||/||T2|| : 6.6741
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 | | 0.229988 |
| 1 1 | 2 1 | 2 | | 0.894482 |
| 1 1 | 3 1 | 3 | | -0.309106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4115 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5885 %
||T1||/||T2|| : 6.1345
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 | | 0.368977 |
| 1 1 | 2 1 | 2 | | 0.205927 |
| 1 1 | 3 1 | 3 | | 0.885577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056860 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.070477 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035335 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075169 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057117 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032178
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= 0.237381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078657 2.140364
2 0.195350 5.315734
3 0.237381 6.459458
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 -7.298149465886859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0933 %
||T1||/||T2|| : 9.5115
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 | | 0.879077 |
| 1 1 | 2 1 | 2 | | -0.331103 |
| 1 1 | 3 1 | 3 | | -0.286080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8043 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1957 %
||T1||/||T2|| : 6.6741
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 | | 0.229988 |
| 1 1 | 2 1 | 2 | | 0.894482 |
| 1 1 | 3 1 | 3 | | -0.309106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4115 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5885 %
||T1||/||T2|| : 6.1345
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 | | 0.368977 |
| 1 1 | 2 1 | 2 | | 0.205927 |
| 1 1 | 3 1 | 3 | | 0.885577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056860 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.070477 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035335 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.075169 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057117 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.049044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032178
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= 0.195350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078657 2.140364
2 0.195350 5.315734
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 -7.340180542196404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0933 %
||T1||/||T2|| : 9.5115
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 | | 0.879077 |
| 1 1 | 2 1 | 2 | | -0.331103 |
| 1 1 | 3 1 | 3 | | -0.286080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8043 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1957 %
||T1||/||T2|| : 6.6741
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 | | 0.229988 |
| 1 1 | 2 1 | 2 | | 0.894482 |
| 1 1 | 3 1 | 3 | | -0.309106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.096735 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031235 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045676 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.051826 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029636
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078657 2.140364
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 -7.456873241845372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0933 %
||T1||/||T2|| : 9.5115
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 | | 0.879077 |
| 1 1 | 2 1 | 2 | | -0.331103 |
| 1 1 | 3 1 | 3 | | -0.286080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048723 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049229 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044519 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
*******************************************************************************
--------------------------
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= 0.422565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450148408 3.9460545480
2 0.2484350388 6.7602612924
3 0.4225646437 11.4985688721
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.390515350078638
@@ 2 2 -7.287095152020093
@@ 2 3 -7.112965547176600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 2 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 2 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1678 %
Double Excitation Contribution : 10.8322 %
||T1||/||T2|| : 2.8691
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 | | -0.943637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065825
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= 0.422565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145015 3.946055
2 0.248435 6.760261
3 0.422565 11.498569
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 -7.112965547176600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 2 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 2 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1678 %
Double Excitation Contribution : 10.8322 %
||T1||/||T2|| : 2.8691
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 | | -0.943637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065825
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= 0.248435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145015 3.946055
2 0.248435 6.760261
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 -7.287095152020093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 2 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 2 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145015 3.946055
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 -7.390515350078638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 2 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
*******************************************************************************
--------------------------
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= 0.382816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178553015 3.2070058906
2 0.2343569075 6.3771758516
3 0.3828158968 10.4169504490
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.417674889323685
@@ 2 2 -7.301173283357467
@@ 2 3 -7.152714294055106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 2 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 2 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5568 %
||T1||/||T2|| : 6.1734
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 | | -0.967778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
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= 0.382816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117855 3.207006
2 0.234357 6.377176
3 0.382816 10.416950
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 -7.152714294055105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 2 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 2 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5568 %
||T1||/||T2|| : 6.1734
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 | | -0.967778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
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= 0.234357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117855 3.207006
2 0.234357 6.377176
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 -7.301173283357468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 2 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 2 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117855 3.207006
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 -7.417674889323685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 2 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
*******************************************************************************
--------------------------
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= 0.422565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450148408 3.9460545480
2 0.2484350388 6.7602612924
3 0.4225646437 11.4985688721
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.390515350078639
@@ 3 2 -7.287095152020094
@@ 3 3 -7.112965547176600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 3 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 3 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1678 %
Double Excitation Contribution : 10.8322 %
||T1||/||T2|| : 2.8691
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 | | -0.943637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065825
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= 0.422565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145015 3.946055
2 0.248435 6.760261
3 0.422565 11.498569
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 -7.112965547176600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 3 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 3 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1678 %
Double Excitation Contribution : 10.8322 %
||T1||/||T2|| : 2.8691
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 | | -0.943637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.141613 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.183329 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.105839 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.129007 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.136747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065825
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= 0.248435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145015 3.946055
2 0.248435 6.760261
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 -7.287095152020094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 3 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7569 %
Double Excitation Contribution : 10.2431 %
||T1||/||T2|| : 2.9602
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 | | 0.433694 |
| 3 1 | 2 1 | 2 | | 0.842156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067956 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093246 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.074783 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.148907 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.137428 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.120715 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.078574 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.097826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.189480
Printed all double excitations greater than 0.064010
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145015 3.946055
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 -7.390515350078639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2673 %
Double Excitation Contribution : 11.7327 %
||T1||/||T2|| : 2.7428
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 | | 0.834472 |
| 3 1 | 2 1 | 2 | | -0.431265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.154936 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162682 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.115387 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.103021 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108817 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.094468 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.083333 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068506
*******************************************************************************
--------------------------
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= 0.382816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178553015 3.2070058906
2 0.2343569075 6.3771758516
3 0.3828158968 10.4169504490
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.417674889323685
@@ 3 2 -7.301173283357468
@@ 3 3 -7.152714294055106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 3 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 3 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5568 %
||T1||/||T2|| : 6.1734
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 | | -0.967778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
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= 0.382816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117855 3.207006
2 0.234357 6.377176
3 0.382816 10.416950
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 -7.152714294055106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 3 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 3 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5568 %
||T1||/||T2|| : 6.1734
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 | | -0.967778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.092166 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.080683 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.052653 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.044246 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
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= 0.234357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117855 3.207006
2 0.234357 6.377176
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 -7.301173283357468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 3 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4396 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5604 %
||T1||/||T2|| : 6.1689
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 | | 0.595992 |
| 3 1 | 2 1 | 2 | | 0.776525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.057084 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063245 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042914 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046647 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048507 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.055755 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061983 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039953 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.038922 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.034946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032003
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117855 3.207006
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 -7.417674889323685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6694 %
||T1||/||T2|| : 7.6749
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 | | 0.774121 |
| 3 1 | 2 1 | 2 | | -0.596972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.054684 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061968 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041575 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.042858 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041865 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.032110 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
*******************************************************************************
--------------------------
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= 0.580950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3854334753 10.4881783838
2 0.4744751865 12.9111265982
3 0.5809503433 15.8084629981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.150096715533714
@@ 4 2 -7.061055004324909
@@ 4 3 -6.954579847548567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5250 %
Double Excitation Contribution : 25.4750 %
||T1||/||T2|| : 1.7104
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 | | 0.863279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.863279
Printed all double excitations greater than 0.100946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1736 %
Double Excitation Contribution : 86.8264 %
||T1||/||T2|| : 0.3895
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 | | -0.362954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.072591
Printed all double excitations greater than 0.186361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8085 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 | -0.664797 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.213925 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.664797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
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= 0.580950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385433 10.488178
2 0.474475 12.911127
3 0.580950 15.808463
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 -6.954579847548567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5250 %
Double Excitation Contribution : 25.4750 %
||T1||/||T2|| : 1.7104
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 | | 0.863279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.863279
Printed all double excitations greater than 0.100946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1736 %
Double Excitation Contribution : 86.8264 %
||T1||/||T2|| : 0.3895
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 | | -0.362954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.072591
Printed all double excitations greater than 0.186361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8085 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 | -0.664797 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.213925 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.664797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
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= 0.474475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385433 10.488178
2 0.474475 12.911127
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 -7.061055004324909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5250 %
Double Excitation Contribution : 25.4750 %
||T1||/||T2|| : 1.7104
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 | | 0.863279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.863279
Printed all double excitations greater than 0.100946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1736 %
Double Excitation Contribution : 86.8264 %
||T1||/||T2|| : 0.3895
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 | | -0.362954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.417096 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.434702 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.434702 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.363363 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.209130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.362954
Printed all double excitations greater than 0.186361
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.385433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385433 10.488178
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 -7.150096715533714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5250 %
Double Excitation Contribution : 25.4750 %
||T1||/||T2|| : 1.7104
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 | | 0.863279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.158582 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197282 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.197282 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.230181 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.110777 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.110777 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107917 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.129050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.863279
Printed all double excitations greater than 0.100946
*******************************************************************************
--------------------------
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= 0.585837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972882566 10.8107633922
2 0.4423382501 12.0366360749
3 0.5858365944 15.9414246531
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.138241934242842
@@ 4 2 -7.093191940711619
@@ 4 3 -6.949693596484623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5466 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4534 %
||T1||/||T2|| : 6.3055
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 | | 0.987657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.987657
Printed all double excitations greater than 0.031327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0366 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 | 0.426074 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
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 : 15.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4663 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5337 %
||T1||/||T2|| : 0.0684
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 | | -0.068286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.662277 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.210237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.662273 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.210239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.013657
Printed all double excitations greater than 0.199533
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= 0.585837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397288 10.810763
2 0.442338 12.036636
3 0.585837 15.941425
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 -6.949693596484623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5466 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4534 %
||T1||/||T2|| : 6.3055
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 | | 0.987657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.987657
Printed all double excitations greater than 0.031327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0366 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 | 0.426074 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
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 : 15.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4663 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5337 %
||T1||/||T2|| : 0.0684
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 | | -0.068286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.662277 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.210237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.662273 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.210239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.013657
Printed all double excitations greater than 0.199533
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= 0.442338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397288 10.810763
2 0.442338 12.036636
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 -7.093191940711619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5466 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4534 %
||T1||/||T2|| : 6.3055
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 | | 0.987657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.987657
Printed all double excitations greater than 0.031327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0366 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 | 0.426074 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.475280 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.475280 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.469604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
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= 0.397288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397288 10.810763
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 -7.138241934242842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5466 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4534 %
||T1||/||T2|| : 6.3055
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 | | 0.987657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.079728 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.085550 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.060253 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.052868 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.987657
Printed all double excitations greater than 0.031327
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.4991784048
Total MP2 energy: -7.5240352773
Total CC2 energy: -7.5241314975
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1016414 | 2.76580 | 22307.699 | 97.23 |
| ^1A1 | 2 | 0.2300884 | 6.26102 | 50498.574 | 97.06 |
| ^1A1 | 3 | 0.2462389 | 6.70050 | 54043.202 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0778966 | 2.11967 | 17096.320 | 99.62 |
| ^3A1 | 2 | 0.2000904 | 5.44474 | 43914.764 | 99.33 |
| ^3A1 | 3 | 0.2439197 | 6.63739 | 53534.188 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1555375 | 4.23239 | 34136.535 | 95.86 |
| ^1B1 | 2 | 0.2557698 | 6.95985 | 56134.978 | 96.38 |
| ^1B1 | 3 | 0.4339786 | 11.80916 | 95247.295 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1192788 | 3.24574 | 26178.675 | 99.61 |
| ^3B1 | 2 | 0.2406224 | 6.54767 | 52810.513 | 99.12 |
| ^3B1 | 3 | 0.3893283 | 10.59416 | 85447.691 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1555375 | 4.23239 | 34136.535 | 95.86 |
| ^1B2 | 2 | 0.2557698 | 6.95985 | 56134.978 | 96.38 |
| ^1B2 | 3 | 0.4339786 | 11.80916 | 95247.295 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1192788 | 3.24574 | 26178.675 | 99.61 |
| ^3B2 | 2 | 0.2406224 | 6.54767 | 52810.513 | 99.12 |
| ^3B2 | 3 | 0.3893283 | 10.59416 | 85447.691 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4101346 | 11.16033 | 90014.134 | 95.10 |
| ^1A2 | 2 | 0.6778909 | 18.44635 | 148779.850 | 0.34 |
| ^1A2 | 3 | 0.7981083 | 21.71763 | 175164.522 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4053477 | 11.03007 | 88963.545 | 99.51 |
| ^3A2 | 2 | 0.6768869 | 18.41903 | 148559.495 | 0.00 |
| ^3A2 | 3 | 0.7981114 | 21.71772 | 175165.205 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4224901394
2 ^1A1 -7.2940430635
3 ^1A1 -7.2778925499
1 ^3A1 -7.4462349300
2 ^3A1 -7.3240411075
3 ^3A1 -7.2802117879
1 ^1B1 -7.3685940004
2 ^1B1 -7.2683617158
3 ^1B1 -7.0901528848
1 ^3B1 -7.4048526762
2 ^3B1 -7.2835090923
3 ^3B1 -7.1348031653
1 ^1B2 -7.3685940004
2 ^1B2 -7.2683617158
3 ^1B2 -7.0901528848
1 ^3B2 -7.4048526762
2 ^3B2 -7.2835090923
3 ^3B2 -7.1348031653
1 ^1A2 -7.1139969196
2 ^1A2 -6.8462406174
3 ^1A2 -6.7260232026
1 ^3A2 -7.1187837581
2 ^3A2 -6.8472446250
3 ^3A2 -6.7260200910
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5241314975
Total CCSD energy: -7.5355301906
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0936278 | 2.54774 | 20548.936 | 90.56 |
| ^1A1 | 2 | 0.2200085 | 5.98674 | 48286.277 | 90.74 |
| ^1A1 | 3 | 0.2389484 | 6.50212 | 52443.118 | 90.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0786570 | 2.14036 | 17263.205 | 98.91 |
| ^3A1 | 2 | 0.1953496 | 5.31573 | 42874.291 | 97.80 |
| ^3A1 | 3 | 0.2373807 | 6.45946 | 52099.047 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1450148 | 3.94605 | 31827.079 | 88.27 |
| ^1B1 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 |
| ^1B1 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 |
| ^3B1 | 2 | 0.2343569 | 6.37718 | 51435.396 | 97.44 |
| ^3B1 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1450148 | 3.94605 | 31827.079 | 88.27 |
| ^1B2 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 |
| ^1B2 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 |
| ^3B2 | 2 | 0.2343569 | 6.37718 | 51435.396 | 97.44 |
| ^3B2 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3854335 | 10.48818 | 84592.869 | 74.53 |
| ^1A2 | 2 | 0.4744752 | 12.91113 | 104135.266 | 13.17 |
| ^1A2 | 3 | 0.5809503 | 15.80846 | 127503.861 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3972883 | 10.81076 | 87194.693 | 97.55 |
| ^3A2 | 2 | 0.4423382 | 12.03664 | 97082.023 | 0.00 |
| ^3A2 | 3 | 0.5858366 | 15.94142 | 128576.269 | 0.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4419023500
2 ^1A1 -7.3155217205
3 ^1A1 -7.2965817612
1 ^3A1 -7.4568732389
2 ^3A1 -7.3401805443
3 ^3A1 -7.2981494653
1 ^1B1 -7.3905153493
2 ^1B1 -7.2870951514
3 ^1B1 -7.1129655462
1 ^3B1 -7.4176748885
2 ^3B1 -7.3011732825
3 ^3B1 -7.1527142940
1 ^1B2 -7.3905153493
2 ^1B2 -7.2870951514
3 ^1B2 -7.1129655462
1 ^3B2 -7.4176748885
2 ^3B2 -7.3011732825
3 ^3B2 -7.1527142940
1 ^1A2 -7.1500967147
2 ^1A2 -7.0610550044
3 ^1A2 -6.9545798475
1 ^3A2 -7.1382419338
2 ^3A2 -7.0931919407
3 ^3A2 -6.9496935965
Total SCF energy: -7.4991784048
Total RSTAR energy: -7.5355301906
Total CC3 energy: -7.5355301908
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0936278 | 2.54774 | 20548.936 | 90.56 |
| ^1A1 | 2 | 0.2200085 | 5.98673 | 48286.277 | 90.74 |
| ^1A1 | 3 | 0.2389484 | 6.50212 | 52443.118 | 90.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0786569 | 2.14036 | 17263.205 | 98.91 |
| ^3A1 | 2 | 0.1953496 | 5.31573 | 42874.292 | 97.80 |
| ^3A1 | 3 | 0.2373807 | 6.45946 | 52099.047 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1450148 | 3.94605 | 31827.078 | 88.27 |
| ^1B1 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 |
| ^1B1 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 |
| ^3B1 | 2 | 0.2343569 | 6.37718 | 51435.395 | 97.44 |
| ^3B1 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1450148 | 3.94605 | 31827.078 | 88.27 |
| ^1B2 | 2 | 0.2484350 | 6.76026 | 54525.188 | 89.76 |
| ^1B2 | 3 | 0.4225646 | 11.49857 | 92742.219 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1178553 | 3.20701 | 25866.249 | 98.33 |
| ^3B2 | 2 | 0.2343569 | 6.37718 | 51435.395 | 97.44 |
| ^3B2 | 3 | 0.3828159 | 10.41695 | 84018.377 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3854335 | 10.48818 | 84592.869 | 74.53 |
| ^1A2 | 2 | 0.4744752 | 12.91113 | 104135.266 | 13.17 |
| ^1A2 | 3 | 0.5809503 | 15.80846 | 127503.861 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3972883 | 10.81076 | 87194.693 | 97.55 |
| ^3A2 | 2 | 0.4423383 | 12.03664 | 97082.023 | 0.00 |
| ^3A2 | 3 | 0.5858366 | 15.94142 | 128576.269 | 0.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.4419023479
2 ^1A1 -7.3155217244
3 ^1A1 -7.2965817618
1 ^3A1 -7.4568732418
2 ^3A1 -7.3401805422
3 ^3A1 -7.2981494659
1 ^1B1 -7.3905153501
2 ^1B1 -7.2870951520
3 ^1B1 -7.1129655472
1 ^3B1 -7.4176748893
2 ^3B1 -7.3011732834
3 ^3B1 -7.1527142941
1 ^1B2 -7.3905153501
2 ^1B2 -7.2870951520
3 ^1B2 -7.1129655472
1 ^3B2 -7.4176748893
2 ^3B2 -7.3011732834
3 ^3B2 -7.1527142941
1 ^1A2 -7.1500967155
2 ^1A2 -7.0610550043
3 ^1A2 -6.9545798475
1 ^3A2 -7.1382419342
2 ^3A2 -7.0931919407
3 ^3A2 -6.9496935965
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 115.581 16.103
Date and time (Linux) : Wed Oct 9 17:21:22 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.17 seconds
Date and time (Linux) : Wed Oct 9 17:21:22 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink