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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 17:21:40 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 -0.33913075 Isotope 1
1 : 0.00000000 0.00000000 2.36086925 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 -0.3391307518
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.798967 0.000000 1.000000 0.000000
IC 1.798967 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 280927.40 MHz ( 9.370730 cm-1)
@ Nuclear repulsion energy : 1.111111111111 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.34347699 3.41477769 11.39047229
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: 0.01 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
-2.488072 -0.581097 -0.167384 -0.067446
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 17:21:40 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.94289091396 5.25D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.960603
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97541932760 1.38D-01 -3.25D-02 2 0 0 0
Virial theorem: -V/T = 1.985502
@ MULPOP Li 0.23; H -0.23;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.97824787679 2.28D-02 -2.83D-03 2 0 0 0
Virial theorem: -V/T = 1.991066
@ MULPOP Li 0.07; H -0.07;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.97838459463 2.56D-03 -1.37D-04 2 0 0 0
Virial theorem: -V/T = 1.991586
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 5 -7.97838673427 1.97D-04 -2.14D-06 2 0 0 0
Virial theorem: -V/T = 1.991567
@ MULPOP Li 0.03; H -0.03;
-----------------------------------------------------------------------------
@ 6 -7.97838674577 2.07D-05 -1.15D-08 2 0 0 0
Virial theorem: -V/T = 1.991568
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 7 -7.97838674593 2.44D-06 -1.60D-10 2 0 0 0
Virial theorem: -V/T = 1.991567
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 8 -7.97838674593 2.50D-07 -1.46D-12 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -7.978386745928 2.50D-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 -2.43915721 -0.30931472 0.00450789 0.09890239 0.15143976
0.30332278 0.37084475 0.70665601 0.72863742 0.94690694
2.04157740
2 B1 0.04410546 0.18186464 0.36528374 1.80617656
3 B2 0.04410546 0.18186464 0.36528374 1.80617656
4 A2 0.37084475
E(LUMO) : 0.00450789 au (symmetry 1)
- E(HOMO) : -0.30931472 au (symmetry 1)
------------------------------------------
gap : 0.31382261 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.017 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978386745928
@ Nuclear repulsion: 1.111111111111
@ Electronic energy: -9.089497857040
@ Final gradient norm: 0.000000250157
Date and time (Linux) : Wed Oct 9 17:21:40 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9963 -0.0256 0.1175 -0.0114 -0.3265 -0.2434 -0.0000
2 Li :s -0.0053 0.3516 0.0616 0.0029 -1.1378 -0.7107 -0.0000
3 Li :s -0.0032 0.0923 -0.8411 0.7546 1.5731 0.4260 0.0000
4 Li :pz -0.0171 0.3214 0.1736 -0.3329 0.8765 -0.6309 -0.0000
5 Li :pz 0.0033 -0.0088 0.4984 1.0833 -0.3550 0.2432 -0.0000
6 Li :dxx 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 -0.5000
7 Li :dyy 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 0.5000
8 Li :dzz -0.0049 0.0323 -0.0313 0.0091 -0.0706 0.3956 -0.0000
9 H :s 0.0094 0.6986 0.1163 -0.1610 0.0310 0.1691 0.0000
10 H :s 0.0129 -0.1682 0.0741 -0.4462 -0.4252 0.2501 0.0000
11 H :pz -0.0012 -0.0164 -0.0038 0.0071 0.0256 0.0025 -0.0000
Orbital 8 9 10 11
1 Li :s -1.6479 0.3931 0.3809 -1.3020
2 Li :s -4.8357 -0.3420 1.6535 -3.3959
3 Li :s -0.1454 -0.5056 -0.1675 0.0898
4 Li :pz -2.1513 2.1266 0.6546 -1.8802
5 Li :pz -0.0018 -0.1267 -0.3227 0.1913
6 Li :dxx 1.0102 0.4010 -0.5151 0.6052
7 Li :dyy 1.0102 0.4010 -0.5151 0.6052
8 Li :dzz 0.0176 1.4632 -0.0144 -0.0701
9 H :s -0.4991 -0.3699 -2.4022 -0.0201
10 H :s 4.0089 -2.8231 1.8171 2.7065
11 H :pz 0.0159 -0.0046 0.0420 -1.2184
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0697 -1.2707 0.1479 -0.2457
2 Li :px 0.9530 0.8578 -0.0496 0.0803
3 Li :dxz -0.0517 0.1138 0.9959 -0.3254
4 H :px 0.0087 -0.0099 -0.0106 1.0728
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0697 -1.2707 0.1479 -0.2457
2 Li :py 0.9530 0.8578 -0.0496 0.0803
3 Li :dyz -0.0517 0.1138 0.9959 -0.3254
4 H :py 0.0087 -0.0099 -0.0106 1.0728
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:40 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4392
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 : -8.0014516781475002
Iter. 1: Coupled cluster CC2 energy : -8.0014501350501703
Iter. 2: Coupled cluster CC2 energy : -8.0015475879911317
Iter. 3: Coupled cluster CC2 energy : -8.0015583221442341
Iter. 4: Coupled cluster CC2 energy : -8.0015562318301061
Iter. 5: Coupled cluster CC2 energy : -8.0015563827343517
Iter. 6: Coupled cluster CC2 energy : -8.0015563879645377
CC2 energy converged to within 0.10D-07 is -8.001556387965
Final 2-norm of the CC vector function: 6.80316674D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9783867459
Total MP2 energy: -8.0014516781
Total CC2 energy: -8.0015563880
+--------------------------------------------+
! 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 0.1454610022 3.9581952187
2 0.2526382549 6.8746366193
3 0.2872082893 7.8153351085
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.856095385753984
@@ 1 2 -7.748918133096872
@@ 1 3 -7.714348098660422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2063 %
Double Excitation Contribution : 3.7937 %
||T1||/||T2|| : 5.0358
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 | | 0.936885 |
| 1 1 | 3 1 | 3 | | 0.256447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093040 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.119595 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078892 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.063450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2664 %
Double Excitation Contribution : 2.7336 %
||T1||/||T2|| : 5.9650
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 | | 0.969440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051240 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118033 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.034683 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052257 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.056912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9116 %
Double Excitation Contribution : 4.0884 %
||T1||/||T2|| : 4.8435
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 | | -0.270281 |
| 1 1 | 3 1 | 3 | | 0.930349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102052 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.114707 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082602 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.069639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040440
--------------------------
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 0.1258981895 3.4258640069
2 0.2203824412 5.9969112796
3 0.2875091868 7.8235229450
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.875658198424216
@@ 1 2 -7.781173946801476
@@ 1 3 -7.714047201196918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5035 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4965 %
||T1||/||T2|| : 14.1565
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 | | 0.895636 |
| 1 1 | 2 1 | 2 | | -0.335345 |
| 1 1 | 3 1 | 3 | | 0.213245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040348 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037073 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4010 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5990 %
||T1||/||T2|| : 12.8816
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 | | 0.307605 |
| 1 1 | 2 1 | 2 | | 0.905544 |
| 1 1 | 3 1 | 3 | | 0.225361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055702 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018387 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.024358 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.018434 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9543 %
||T1||/||T2|| : 10.1877
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 | | -0.279426 |
| 1 1 | 3 1 | 3 | | 0.943135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036291 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039463 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.054496 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041714 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.034314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
*******************************************************************************
--------------------------
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 0.1827512291 4.9729139089
2 0.2880063128 7.8370504320
3 0.4538874161 12.3509048668
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.818805158901831
@@ 2 2 -7.713550075182941
@@ 2 3 -7.547668971891794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution : 4.4961 %
||T1||/||T2|| : 4.6088
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 | | 0.910395 |
| 2 1 | 2 1 | 2 | | -0.351402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097167 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122010 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.085948 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067094 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0485 %
Double Excitation Contribution : 3.9515 %
||T1||/||T2|| : 4.9302
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 | | 0.353175 |
| 2 1 | 2 1 | 2 | | 0.913068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068319 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.083683 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.092782 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.094063 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.069989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5757
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 | | 0.982377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047630 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.043327 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.059744 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084327 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.076520 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
*******************************************************************************
--------------------------
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 0.1636194829 4.4523126132
2 0.2760270722 7.5110787151
3 0.4072774810 11.0825840150
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.837936905073649
@@ 2 2 -7.725529315723281
@@ 2 3 -7.594278906984895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4360 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5640 %
||T1||/||T2|| : 13.2780
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 | | 0.857513 |
| 2 1 | 2 1 | 2 | | -0.470178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029983 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044742 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029689 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1759 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8241 %
||T1||/||T2|| : 10.9700
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 | | 0.494337 |
| 2 1 | 2 1 | 2 | | 0.843914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027511 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039658 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024032 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020476 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.031740 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.042920 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029188 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3896 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6104 %
||T1||/||T2|| : 12.7601
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 | | -0.250682 |
| 2 1 | 3 1 | 3 | | -0.960895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021146 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019113 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.034558 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.039758 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031042 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015626
*******************************************************************************
--------------------------
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 0.1827512291 4.9729139089
2 0.2880063128 7.8370504320
3 0.4538874161 12.3509048668
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.818805158901831
@@ 3 2 -7.713550075182940
@@ 3 3 -7.547668971891794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution : 4.4961 %
||T1||/||T2|| : 4.6088
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 | | 0.910395 |
| 3 1 | 2 1 | 2 | | -0.351402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097167 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122010 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.085948 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067094 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0485 %
Double Excitation Contribution : 3.9515 %
||T1||/||T2|| : 4.9302
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 | | 0.353175 |
| 3 1 | 2 1 | 2 | | 0.913068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068319 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.083683 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.092782 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.094063 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.069989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5757
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 | | 0.982377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047630 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.043327 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.059744 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084327 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.076520 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
*******************************************************************************
--------------------------
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 0.1636194829 4.4523126132
2 0.2760270722 7.5110787151
3 0.4072774810 11.0825840150
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.837936905073649
@@ 3 2 -7.725529315723282
@@ 3 3 -7.594278906984895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4360 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5640 %
||T1||/||T2|| : 13.2780
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 | | 0.857513 |
| 3 1 | 2 1 | 2 | | -0.470178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029983 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044742 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029689 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1759 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8241 %
||T1||/||T2|| : 10.9700
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 | | 0.494337 |
| 3 1 | 2 1 | 2 | | 0.843914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027511 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039658 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024032 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020476 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.031740 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.042920 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029188 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3896 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6104 %
||T1||/||T2|| : 12.7601
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 | | -0.250682 |
| 3 1 | 3 1 | 3 | | -0.960895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021146 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019113 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.034558 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.039758 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031042 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015626
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4407790511 11.9942081122
2 0.7075205190 19.2526126778
3 0.8445995383 22.9827225415
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.560777336827965
@@ 4 2 -7.294035869007815
@@ 4 3 -7.156956849618645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3322 %
Double Excitation Contribution : 4.6678 %
||T1||/||T2|| : 4.5192
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 | | 0.976382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051812 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044143 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044143 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053483 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.088139 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.101632 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.100600 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.976382
Printed all double excitations greater than 0.043210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2315 %
Double Excitation Contribution : 99.7685 %
||T1||/||T2|| : 0.0482
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 | | 0.048111 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009622
Printed all double excitations greater than 0.199768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9827 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 | 0.707112 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4392628496 11.9529501686
2 0.7068403547 19.2341044664
3 0.8445995757 22.9827235593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.562293538401598
@@ 4 2 -7.294716033280171
@@ 4 3 -7.156956812215947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3785 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6215 %
||T1||/||T2|| : 12.6457
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 | | 0.996888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.035050 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.045931 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.037782 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.996888
Printed all double excitations greater than 0.015766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0007
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 | 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
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 : -8.0015563879645377
Iter. 1: Coupled cluster CCSD energy : -8.0073443275004212
Iter. 2: Coupled cluster CCSD energy : -8.0097278110261936
Iter. 3: Coupled cluster CCSD energy : -8.0098485408859368
Iter. 4: Coupled cluster CCSD energy : -8.0099142533698977
Iter. 5: Coupled cluster CCSD energy : -8.0099072111120666
Iter. 6: Coupled cluster CCSD energy : -8.0099059204322867
Iter. 7: Coupled cluster CCSD energy : -8.0099080896120292
Iter. 8: Coupled cluster CCSD energy : -8.0099086425051151
Iter. 9: Coupled cluster CCSD energy : -8.0099085935402119
Iter. 10: Coupled cluster CCSD energy : -8.0099085742836795
Iter. 11: Coupled cluster CCSD energy : -8.0099085771470513
CCSD energy converged to within 0.10D-07 is -8.009908577147
Final 2-norm of the CC vector function: 3.45311188D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0015563880
Total CCSD energy: -8.0099085771
+--------------------------------------------+
! 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 0.1362226449 3.7068067272
2 0.2433663017 6.6223339385
3 0.2803915393 7.6298419053
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.873685932292780
@@ 1 2 -7.766542275475977
@@ 1 3 -7.729517037839376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0944 %
Double Excitation Contribution : 8.9056 %
||T1||/||T2|| : 3.1983
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 | | 0.907891 |
| 1 1 | 3 1 | 3 | | 0.255141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9519 %
Double Excitation Contribution : 7.0481 %
||T1||/||T2|| : 3.6315
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 | | 0.942630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7074 %
Double Excitation Contribution : 8.2926 %
||T1||/||T2|| : 3.3255
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 | | -0.277940 |
| 1 1 | 3 1 | 3 | | 0.903857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191528
Printed all double excitations greater than 0.057594
--------------------------
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 0.1229438128 3.3454713255
2 0.2172469730 5.9115908519
3 0.2800220791 7.6197883803
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.886964764376322
@@ 1 2 -7.792661604104429
@@ 1 3 -7.729886498096263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7593 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
||T1||/||T2|| : 8.9220
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 | | 0.902991 |
| 1 1 | 2 1 | 2 | | -0.304256 |
| 1 1 | 3 1 | 3 | | 0.225425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5565 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
||T1||/||T2|| : 8.2628
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 | | 0.252527 |
| 1 1 | 2 1 | 2 | | 0.919142 |
| 1 1 | 3 1 | 3 | | 0.222453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7863 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2137 %
||T1||/||T2|| : 6.6463
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 | | -0.288019 |
| 1 1 | 3 1 | 3 | | 0.932616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029757
*******************************************************************************
--------------------------
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 0.1735458308 4.7224222802
2 0.2794900602 7.6053114100
3 0.4440903119 12.0843121024
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.836362746336922
@@ 2 2 -7.730418516981256
@@ 2 3 -7.565818265197770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 2 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 2 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6423 %
Double Excitation Contribution : 8.3577 %
||T1||/||T2|| : 3.3113
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 | | 0.954090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
*******************************************************************************
--------------------------
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 0.1581738861 4.3041303861
2 0.2695768453 7.3355591109
3 0.4009055437 10.9091947828
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851734691069072
@@ 2 2 -7.740331731872596
@@ 2 3 -7.609003033400968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 2 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 2 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1669 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
||T1||/||T2|| : 7.3179
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 | | -0.221760 |
| 2 1 | 3 1 | 3 | | -0.962366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027079
*******************************************************************************
--------------------------
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 0.1735458308 4.7224222802
2 0.2794900602 7.6053114100
3 0.4440903119 12.0843121024
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.836362746336922
@@ 3 2 -7.730418516981256
@@ 3 3 -7.565818265197770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 3 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 3 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6423 %
Double Excitation Contribution : 8.3577 %
||T1||/||T2|| : 3.3113
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 | | 0.954090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
*******************************************************************************
--------------------------
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 0.1581738861 4.3041303861
2 0.2695768453 7.3355591109
3 0.4009055437 10.9091947828
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851734691069073
@@ 3 2 -7.740331731872597
@@ 3 3 -7.609003033400967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 3 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 3 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1669 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
||T1||/||T2|| : 7.3179
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 | | -0.221760 |
| 3 1 | 3 1 | 3 | | -0.962366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027079
*******************************************************************************
--------------------------
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 0.4286771980 11.6648999360
2 0.5959991852 16.2179628164
3 0.6923245062 18.8391081360
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.581231379176337
@@ 4 2 -7.413909391981162
@@ 4 3 -7.317584070952265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3528 %
Double Excitation Contribution : 10.6472 %
||T1||/||T2|| : 2.8969
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 | | 0.945266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.189053
Printed all double excitations greater than 0.065260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9312 %
Double Excitation Contribution : 99.0688 %
||T1||/||T2|| : 0.0969
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 | | -0.096498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.096498
Printed all double excitations greater than 0.199067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8391 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 | 0.630397 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
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 0.4294622527 11.6862623620
2 0.5798482128 15.7784725008
3 0.6972804505 18.9739662398
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580446324443574
@@ 4 2 -7.430060364389851
@@ 4 3 -7.312628126678413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
||T1||/||T2|| : 6.8135
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 | | 0.989401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989401
Printed all double excitations greater than 0.029042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7785 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 | -0.556337 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
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 : 18.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1830 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8170 %
||T1||/||T2|| : 0.0428
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 | | -0.042775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.042775
Printed all double excitations greater than 0.199817
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 : -8.0099085771470513
Iter. 1: Coupled cluster CC3 energy : -8.0099085815555728
CC3 energy converged to within 0.10D-07 is -8.009908581556
Final 2-norm of the CC vector function: 1.06362153D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0099085771
Total CC3 energy: -8.0099085816
+--------------------------------------------+
! 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= 0.280392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1362226549 3.7068070003
2 0.2433663038 6.6223339971
3 0.2803915438 7.6298420288
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.873685926664803
@@ 1 2 -7.766542277731689
@@ 1 3 -7.729517037708609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0944 %
Double Excitation Contribution : 8.9056 %
||T1||/||T2|| : 3.1983
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 | | 0.907891 |
| 1 1 | 3 1 | 3 | | 0.255141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9519 %
Double Excitation Contribution : 7.0481 %
||T1||/||T2|| : 3.6315
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 | | 0.942631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7074 %
Double Excitation Contribution : 8.2926 %
||T1||/||T2|| : 3.3255
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 | | -0.277940 |
| 1 1 | 3 1 | 3 | | 0.903857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191528
Printed all double excitations greater than 0.057594
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= 0.280392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136223 3.706807
2 0.243366 6.622334
3 0.280392 7.629842
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 -7.729517037708609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0944 %
Double Excitation Contribution : 8.9056 %
||T1||/||T2|| : 3.1983
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 | | 0.907891 |
| 1 1 | 3 1 | 3 | | 0.255141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9519 %
Double Excitation Contribution : 7.0481 %
||T1||/||T2|| : 3.6315
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 | | 0.942631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7074 %
Double Excitation Contribution : 8.2926 %
||T1||/||T2|| : 3.3255
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 | | -0.277940 |
| 1 1 | 3 1 | 3 | | 0.903857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.191528
Printed all double excitations greater than 0.057594
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= 0.243366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136223 3.706807
2 0.243366 6.622334
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 -7.766542277731689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0944 %
Double Excitation Contribution : 8.9056 %
||T1||/||T2|| : 3.1983
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 | | 0.907891 |
| 1 1 | 3 1 | 3 | | 0.255141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9519 %
Double Excitation Contribution : 7.0481 %
||T1||/||T2|| : 3.6315
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 | | 0.942631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053097
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136223 3.706807
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 -7.873685926664803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0944 %
Double Excitation Contribution : 8.9056 %
||T1||/||T2|| : 3.1983
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 | | 0.907891 |
| 1 1 | 3 1 | 3 | | 0.255141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
--------------------------
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= 0.280022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229438133 3.3454713401
2 0.2172469814 5.9115910798
3 0.2800220848 7.6197885378
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.886964768250469
@@ 1 2 -7.792661600138196
@@ 1 3 -7.729886496716324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7593 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
||T1||/||T2|| : 8.9220
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 | | 0.902991 |
| 1 1 | 2 1 | 2 | | -0.304256 |
| 1 1 | 3 1 | 3 | | 0.225425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5565 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
||T1||/||T2|| : 8.2628
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 | | 0.252527 |
| 1 1 | 2 1 | 2 | | 0.919142 |
| 1 1 | 3 1 | 3 | | 0.222453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7863 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2137 %
||T1||/||T2|| : 6.6463
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 | | -0.288019 |
| 1 1 | 3 1 | 3 | | 0.932616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029757
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= 0.280022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122944 3.345471
2 0.217247 5.911591
3 0.280022 7.619789
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 -7.729886496716324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7593 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
||T1||/||T2|| : 8.9220
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 | | 0.902991 |
| 1 1 | 2 1 | 2 | | -0.304256 |
| 1 1 | 3 1 | 3 | | 0.225425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5565 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
||T1||/||T2|| : 8.2628
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 | | 0.252527 |
| 1 1 | 2 1 | 2 | | 0.919142 |
| 1 1 | 3 1 | 3 | | 0.222453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7863 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2137 %
||T1||/||T2|| : 6.6463
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 | | -0.288019 |
| 1 1 | 3 1 | 3 | | 0.932616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029757
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= 0.217247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122944 3.345471
2 0.217247 5.911591
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 -7.792661600138195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7593 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
||T1||/||T2|| : 8.9220
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 | | 0.902991 |
| 1 1 | 2 1 | 2 | | -0.304256 |
| 1 1 | 3 1 | 3 | | 0.225425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5565 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
||T1||/||T2|| : 8.2628
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 | | 0.252527 |
| 1 1 | 2 1 | 2 | | 0.919142 |
| 1 1 | 3 1 | 3 | | 0.222453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024030
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122944 3.345471
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 -7.886964768250469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7593 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
||T1||/||T2|| : 8.9220
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 | | 0.902991 |
| 1 1 | 2 1 | 2 | | -0.304256 |
| 1 1 | 3 1 | 3 | | 0.225425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022277
*******************************************************************************
--------------------------
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= 0.444090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735458350 4.7224223950
2 0.2794900645 7.6053115273
3 0.4440903160 12.0843122113
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.836362746526009
@@ 2 2 -7.730418517078958
@@ 2 3 -7.565818265602521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 2 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 2 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6423 %
Double Excitation Contribution : 8.3577 %
||T1||/||T2|| : 3.3113
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 | | 0.954090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
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= 0.444090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173546 4.722422
2 0.279490 7.605312
3 0.444090 12.084312
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 -7.565818265602521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 2 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 2 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6423 %
Double Excitation Contribution : 8.3577 %
||T1||/||T2|| : 3.3113
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 | | 0.954090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
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= 0.279490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173546 4.722422
2 0.279490 7.605312
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 -7.730418517078958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 2 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 2 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173546 4.722422
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 -7.836362746526009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 2 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
*******************************************************************************
--------------------------
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= 0.400906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581738914 4.3041305297
2 0.2695768508 7.3355592600
3 0.4009055500 10.9091949537
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851734690199463
@@ 2 2 -7.740331730800486
@@ 2 3 -7.609003031529675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 2 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 2 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1669 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
||T1||/||T2|| : 7.3179
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 | | -0.221760 |
| 2 1 | 3 1 | 3 | | -0.962366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027079
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= 0.400906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158174 4.304131
2 0.269577 7.335559
3 0.400906 10.909195
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 -7.609003031529675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 2 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 2 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1669 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
||T1||/||T2|| : 7.3179
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 | | -0.221760 |
| 2 1 | 3 1 | 3 | | -0.962366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027079
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= 0.269577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158174 4.304131
2 0.269577 7.335559
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 -7.740331730800486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 2 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 2 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158174 4.304131
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 -7.851734690199463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 2 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
*******************************************************************************
--------------------------
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= 0.444090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735458350 4.7224223950
2 0.2794900645 7.6053115273
3 0.4440903160 12.0843122113
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.836362746526008
@@ 3 2 -7.730418517078958
@@ 3 3 -7.565818265602521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 3 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 3 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6423 %
Double Excitation Contribution : 8.3577 %
||T1||/||T2|| : 3.3113
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 | | 0.954090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
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= 0.444090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173546 4.722422
2 0.279490 7.605312
3 0.444090 12.084312
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 -7.565818265602521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 3 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 3 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6423 %
Double Excitation Contribution : 8.3577 %
||T1||/||T2|| : 3.3113
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 | | 0.954090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
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= 0.279490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173546 4.722422
2 0.279490 7.605312
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 -7.730418517078957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 3 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2442 %
Double Excitation Contribution : 8.7558 %
||T1||/||T2|| : 3.2282
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 | | 0.370253 |
| 3 1 | 2 1 | 2 | | 0.879265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059181
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173546 4.722422
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 -7.836362746526008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5655 %
Double Excitation Contribution : 9.4345 %
||T1||/||T2|| : 3.0983
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 | | 0.878892 |
| 3 1 | 2 1 | 2 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190332
Printed all double excitations greater than 0.061431
*******************************************************************************
--------------------------
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= 0.400906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581738914 4.3041305297
2 0.2695768508 7.3355592600
3 0.4009055500 10.9091949537
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851734690199463
@@ 3 2 -7.740331730800486
@@ 3 3 -7.609003031529675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 3 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 3 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1669 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
||T1||/||T2|| : 7.3179
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 | | -0.221760 |
| 3 1 | 3 1 | 3 | | -0.962366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027079
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= 0.400906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158174 4.304131
2 0.269577 7.335559
3 0.400906 10.909195
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 -7.609003031529675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 3 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 3 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1669 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
||T1||/||T2|| : 7.3179
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 | | -0.221760 |
| 3 1 | 3 1 | 3 | | -0.962366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027079
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= 0.269577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158174 4.304131
2 0.269577 7.335559
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 -7.740331730800486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 3 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
||T1||/||T2|| : 6.9698
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 | | 0.482995 |
| 3 1 | 2 1 | 2 | | 0.846146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028405
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158174 4.304131
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 -7.851734690199463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
||T1||/||T2|| : 7.5846
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 | | 0.856823 |
| 3 1 | 2 1 | 2 | | -0.464228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
*******************************************************************************
--------------------------
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= 0.692325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4286772021 11.6649000496
2 0.5959991896 16.2179629384
3 0.6923245106 18.8391082560
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.581231379412727
@@ 4 2 -7.413909391905861
@@ 4 3 -7.317584070952272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3528 %
Double Excitation Contribution : 10.6472 %
||T1||/||T2|| : 2.8969
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 | | 0.945266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.945266
Printed all double excitations greater than 0.065260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9312 %
Double Excitation Contribution : 99.0688 %
||T1||/||T2|| : 0.0969
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 | | -0.096498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.096498
Printed all double excitations greater than 0.199067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8391 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 | 0.630397 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
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= 0.692325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428677 11.664900
2 0.595999 16.217963
3 0.692325 18.839108
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.317584070952272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3528 %
Double Excitation Contribution : 10.6472 %
||T1||/||T2|| : 2.8969
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 | | 0.945266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.945266
Printed all double excitations greater than 0.065260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9312 %
Double Excitation Contribution : 99.0688 %
||T1||/||T2|| : 0.0969
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 | | -0.096498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.096498
Printed all double excitations greater than 0.199067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8391 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 | 0.630397 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
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= 0.595999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428677 11.664900
2 0.595999 16.217963
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 -7.413909391905861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3528 %
Double Excitation Contribution : 10.6472 %
||T1||/||T2|| : 2.8969
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 | | 0.945266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.945266
Printed all double excitations greater than 0.065260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9312 %
Double Excitation Contribution : 99.0688 %
||T1||/||T2|| : 0.0969
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 | | -0.096498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.096498
Printed all double excitations greater than 0.199067
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428677 11.664900
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 -7.581231379412727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3528 %
Double Excitation Contribution : 10.6472 %
||T1||/||T2|| : 2.8969
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 | | 0.945266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.945266
Printed all double excitations greater than 0.065260
*******************************************************************************
--------------------------
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= 0.697280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4294622585 11.6862625201
2 0.5798482172 15.7784726208
3 0.6972804549 18.9739663599
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580446323042962
@@ 4 2 -7.430060364389857
@@ 4 3 -7.312628126674165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
||T1||/||T2|| : 6.8135
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 | | 0.989401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989401
Printed all double excitations greater than 0.029042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7785 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 | -0.556337 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
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 : 18.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1830 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8170 %
||T1||/||T2|| : 0.0428
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 | | -0.042775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.008555
Printed all double excitations greater than 0.199817
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= 0.697280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429462 11.686263
2 0.579848 15.778473
3 0.697280 18.973966
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.312628126674165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
||T1||/||T2|| : 6.8135
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 | | 0.989401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989401
Printed all double excitations greater than 0.029042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7785 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 | -0.556337 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
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 : 18.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1830 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8170 %
||T1||/||T2|| : 0.0428
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 | | -0.042775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.042775
Printed all double excitations greater than 0.199817
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= 0.579848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429462 11.686263
2 0.579848 15.778473
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 -7.430060364389858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
||T1||/||T2|| : 6.8135
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 | | 0.989401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989401
Printed all double excitations greater than 0.029042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7785 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 | -0.556337 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
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= 0.429462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429462 11.686263
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 -7.580446323042962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
||T1||/||T2|| : 6.8135
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 | | 0.989401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989401
Printed all double excitations greater than 0.029042
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9783867459
Total MP2 energy: -8.0014516781
Total CC2 energy: -8.0015563880
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1454610 | 3.95820 | 31925.000 | 96.21 |
| ^1A1 | 2 | 0.2526383 | 6.87464 | 55447.687 | 97.27 |
| ^1A1 | 3 | 0.2872083 | 7.81534 | 63034.933 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1258982 | 3.42586 | 27631.458 | 99.50 |
| ^3A1 | 2 | 0.2203824 | 5.99691 | 48368.355 | 99.40 |
| ^3A1 | 3 | 0.2875092 | 7.82352 | 63100.972 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1827512 | 4.97291 | 40109.258 | 95.50 |
| ^1B1 | 2 | 0.2880063 | 7.83705 | 63210.079 | 96.05 |
| ^1B1 | 3 | 0.4538874 | 12.35090 | 99616.772 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1636195 | 4.45231 | 35910.325 | 99.44 |
| ^3B1 | 2 | 0.2760271 | 7.51108 | 60580.939 | 99.18 |
| ^3B1 | 3 | 0.4072775 | 11.08258 | 89387.074 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1827512 | 4.97291 | 40109.258 | 95.50 |
| ^1B2 | 2 | 0.2880063 | 7.83705 | 63210.079 | 96.05 |
| ^1B2 | 3 | 0.4538874 | 12.35090 | 99616.772 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1636195 | 4.45231 | 35910.325 | 99.44 |
| ^3B2 | 2 | 0.2760271 | 7.51108 | 60580.939 | 99.18 |
| ^3B2 | 3 | 0.4072775 | 11.08258 | 89387.074 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4407791 | 11.99421 | 96739.819 | 95.33 |
| ^1A2 | 2 | 0.7075205 | 19.25261 | 155282.804 | 0.23 |
| ^1A2 | 3 | 0.8445995 | 22.98272 | 185368.171 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4392628 | 11.95295 | 96407.051 | 99.38 |
| ^3A2 | 2 | 0.7068404 | 19.23410 | 155133.525 | 0.00 |
| ^3A2 | 3 | 0.8445996 | 22.98272 | 185368.179 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8560953858
2 ^1A1 -7.7489181331
3 ^1A1 -7.7143480987
1 ^3A1 -7.8756581984
2 ^3A1 -7.7811739468
3 ^3A1 -7.7140472012
1 ^1B1 -7.8188051589
2 ^1B1 -7.7135500752
3 ^1B1 -7.5476689719
1 ^3B1 -7.8379369051
2 ^3B1 -7.7255293157
3 ^3B1 -7.5942789070
1 ^1B2 -7.8188051589
2 ^1B2 -7.7135500752
3 ^1B2 -7.5476689719
1 ^3B2 -7.8379369051
2 ^3B2 -7.7255293157
3 ^3B2 -7.5942789070
1 ^1A2 -7.5607773368
2 ^1A2 -7.2940358690
3 ^1A2 -7.1569568496
1 ^3A2 -7.5622935384
2 ^3A2 -7.2947160333
3 ^3A2 -7.1569568122
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0015563880
Total CCSD energy: -8.0099085771
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1362226 | 3.70681 | 29897.414 | 91.09 |
| ^1A1 | 2 | 0.2433663 | 6.62233 | 53412.729 | 92.95 |
| ^1A1 | 3 | 0.2803915 | 7.62984 | 61538.829 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1229438 | 3.34547 | 26983.048 | 98.76 |
| ^3A1 | 2 | 0.2172470 | 5.91159 | 47680.199 | 98.56 |
| ^3A1 | 3 | 0.2800221 | 7.61979 | 61457.742 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1735458 | 4.72242 | 38088.907 | 90.57 |
| ^1B1 | 2 | 0.2794901 | 7.60531 | 61340.977 | 91.24 |
| ^1B1 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1581739 | 4.30413 | 34715.155 | 98.29 |
| ^3B1 | 2 | 0.2695768 | 7.33556 | 59165.278 | 97.98 |
| ^3B1 | 3 | 0.4009055 | 10.90919 | 87988.596 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1735458 | 4.72242 | 38088.907 | 90.57 |
| ^1B2 | 2 | 0.2794901 | 7.60531 | 61340.977 | 91.24 |
| ^1B2 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1581739 | 4.30413 | 34715.155 | 98.29 |
| ^3B2 | 2 | 0.2695768 | 7.33556 | 59165.278 | 97.98 |
| ^3B2 | 3 | 0.4009055 | 10.90919 | 87988.596 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4286772 | 11.66490 | 94083.769 | 89.35 |
| ^1A2 | 2 | 0.5959992 | 16.21796 | 130806.700 | 0.93 |
| ^1A2 | 3 | 0.6923245 | 18.83911 | 151947.664 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4294623 | 11.68626 | 94256.069 | 97.89 |
| ^3A2 | 2 | 0.5798482 | 15.77847 | 127261.972 | 0.00 |
| ^3A2 | 3 | 0.6972805 | 18.97397 | 153035.368 | 0.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8736859323
2 ^1A1 -7.7665422755
3 ^1A1 -7.7295170378
1 ^3A1 -7.8869647644
2 ^3A1 -7.7926616041
3 ^3A1 -7.7298864981
1 ^1B1 -7.8363627463
2 ^1B1 -7.7304185170
3 ^1B1 -7.5658182652
1 ^3B1 -7.8517346911
2 ^3B1 -7.7403317319
3 ^3B1 -7.6090030334
1 ^1B2 -7.8363627463
2 ^1B2 -7.7304185170
3 ^1B2 -7.5658182652
1 ^3B2 -7.8517346911
2 ^3B2 -7.7403317319
3 ^3B2 -7.6090030334
1 ^1A2 -7.5812313792
2 ^1A2 -7.4139093920
3 ^1A2 -7.3175840710
1 ^3A2 -7.5804463244
2 ^3A2 -7.4300603644
3 ^3A2 -7.3126281267
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0099085771
Total CC3 energy: -8.0099085816
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1362227 | 3.70681 | 29897.417 | 91.09 |
| ^1A1 | 2 | 0.2433663 | 6.62233 | 53412.729 | 92.95 |
| ^1A1 | 3 | 0.2803915 | 7.62984 | 61538.830 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1229438 | 3.34547 | 26983.048 | 98.76 |
| ^3A1 | 2 | 0.2172470 | 5.91159 | 47680.201 | 98.56 |
| ^3A1 | 3 | 0.2800221 | 7.61979 | 61457.743 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1735458 | 4.72242 | 38088.908 | 90.57 |
| ^1B1 | 2 | 0.2794901 | 7.60531 | 61340.978 | 91.24 |
| ^1B1 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1581739 | 4.30413 | 34715.156 | 98.29 |
| ^3B1 | 2 | 0.2695769 | 7.33556 | 59165.279 | 97.98 |
| ^3B1 | 3 | 0.4009056 | 10.90919 | 87988.597 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1735458 | 4.72242 | 38088.908 | 90.57 |
| ^1B2 | 2 | 0.2794901 | 7.60531 | 61340.978 | 91.24 |
| ^1B2 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1581739 | 4.30413 | 34715.156 | 98.29 |
| ^3B2 | 2 | 0.2695769 | 7.33556 | 59165.279 | 97.98 |
| ^3B2 | 3 | 0.4009056 | 10.90919 | 87988.597 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4286772 | 11.66490 | 94083.770 | 89.35 |
| ^1A2 | 2 | 0.5959992 | 16.21796 | 130806.701 | 0.93 |
| ^1A2 | 3 | 0.6923245 | 18.83911 | 151947.665 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4294623 | 11.68626 | 94256.070 | 97.89 |
| ^3A2 | 2 | 0.5798482 | 15.77847 | 127261.973 | 0.00 |
| ^3A2 | 3 | 0.6972805 | 18.97397 | 153035.369 | 0.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8736859267
2 ^1A1 -7.7665422777
3 ^1A1 -7.7295170377
1 ^3A1 -7.8869647683
2 ^3A1 -7.7926616001
3 ^3A1 -7.7298864967
1 ^1B1 -7.8363627465
2 ^1B1 -7.7304185171
3 ^1B1 -7.5658182656
1 ^3B1 -7.8517346902
2 ^3B1 -7.7403317308
3 ^3B1 -7.6090030315
1 ^1B2 -7.8363627465
2 ^1B2 -7.7304185171
3 ^1B2 -7.5658182656
1 ^3B2 -7.8517346902
2 ^3B2 -7.7403317308
3 ^3B2 -7.6090030315
1 ^1A2 -7.5812313794
2 ^1A2 -7.4139093919
3 ^1A2 -7.3175840710
1 ^3A2 -7.5804463230
2 ^3A2 -7.4300603644
3 ^3A2 -7.3126281267
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 117.864 16.492
Date and time (Linux) : Wed Oct 9 17:21:57 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 58 seconds
Total wall time used in DALTON: 16.53 seconds
Date and time (Linux) : Wed Oct 9 17:21:57 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink