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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 17:21:18 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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 -0.20096637 Isotope 1
1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.631736 0.000000 1.000000 0.000000
IC 0.631736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 799984.68 MHz ( 26.684616 cm-1)
@ Nuclear repulsion energy : 1.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.79613451 2.02357196 6.74990951
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
-2.546277 -0.531719 -0.157485 -0.068519
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 17:21:18 2019
Host name : nazare078.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 -7.74237452517 6.15D-01 -7.74D+00 2 0 0 0
Virial theorem: -V/T = 1.878039
@ MULPOP Li 0.55; H -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.77352290468 1.60D-01 -3.11D-02 2 0 0 0
Virial theorem: -V/T = 1.908746
@ MULPOP Li -0.28; H 0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.77801882456 4.92D-02 -4.50D-03 2 0 0 0
Virial theorem: -V/T = 1.914722
@ MULPOP Li -0.47; H 0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.77907377677 1.78D-02 -1.05D-03 2 0 0 0
Virial theorem: -V/T = 1.916034
@ MULPOP Li -0.49; H 0.49;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.77928562362 4.07D-03 -2.12D-04 2 0 0 0
Virial theorem: -V/T = 1.916405
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 6 -7.77929841375 5.50D-04 -1.28D-05 2 0 0 0
Virial theorem: -V/T = 1.916441
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 7 -7.77929859821 4.72D-05 -1.84D-07 2 0 0 0
Virial theorem: -V/T = 1.916460
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 8 -7.77929859903 5.81D-06 -8.22D-10 2 0 0 0
Virial theorem: -V/T = 1.916461
@ MULPOP Li -0.49; H 0.49;
-----------------------------------------------------------------------------
@ 9 -7.77929859904 7.77D-07 -8.91D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.779298599041 7.77D-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 -2.47788938 -0.31691013 0.00701687 0.09158384 0.14483836
0.34465572 0.37624267 0.66026575 0.88192527 1.58647734
2.82336630
2 B1 0.04608572 0.18069071 0.37245453 1.73676613
3 B2 0.04608572 0.18069071 0.37245453 1.73676613
4 A2 0.37624267
E(LUMO) : 0.00701687 au (symmetry 1)
- E(HOMO) : -0.31691013 au (symmetry 1)
------------------------------------------
gap : 0.32392700 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.779298599041
@ Nuclear repulsion: 1.875000000000
@ Electronic energy: -9.654298599041
@ Final gradient norm: 0.000000776998
Date and time (Linux) : Wed Oct 9 17:21:18 2019
Host name : nazare078.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 0.9861 -0.0060 -0.0371 0.0629 -0.0890 0.0058 0.0000
2 Li :s -0.0131 0.7228 0.0459 0.1961 -0.6130 -0.0404 0.0000
3 Li :s -0.0027 -0.0254 0.8970 -0.7431 1.4522 -0.2718 -0.0000
4 Li :pz -0.0037 0.5401 -0.1529 0.5228 0.9348 0.1752 0.0000
5 Li :pz 0.0033 -0.0800 -0.5013 -1.0745 -0.3979 -0.1599 -0.0000
6 Li :dxx 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 -0.5000
7 Li :dyy 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 0.5000
8 Li :dzz 0.0038 0.0298 0.0009 0.0414 -0.1672 -0.4722 0.0000
9 H :s 0.0623 0.8746 -0.1748 0.1899 -0.1055 -0.2165 0.0000
10 H :s -0.0409 -0.6367 -0.0682 0.0227 -0.4195 0.3042 -0.0000
11 H :pz -0.0059 -0.0318 0.0180 -0.0186 0.0520 0.0256 0.0000
Orbital 8 9 10 11
1 Li :s -0.2912 0.2582 -2.7803 5.2790
2 Li :s -2.0771 1.3236 -7.5632 11.8838
3 Li :s -0.5929 0.2222 0.9407 -1.2870
4 Li :pz 0.6258 -0.0010 -2.7565 3.8951
5 Li :pz -0.2579 -0.2758 0.4278 -0.5916
6 Li :dxx 0.6717 -0.6708 1.0346 -1.5851
7 Li :dyy 0.6717 -0.6708 1.0346 -1.5851
8 Li :dzz 0.9495 -0.5830 0.1514 -0.7140
9 H :s -0.9847 -2.3708 0.4457 -0.3754
10 H :s 0.4995 3.1356 4.5818 -7.2503
11 H :pz -0.0241 0.1539 0.8969 0.8039
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0569 1.2769 0.1245 -0.4556
2 Li :px 0.9608 -0.8535 -0.0327 0.1948
3 Li :dxz -0.0534 -0.0887 0.9999 -0.3275
4 H :px 0.0154 -0.0018 -0.0169 1.1185
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0569 1.2769 0.1245 -0.4556
2 Li :py 0.9608 -0.8535 -0.0327 0.1948
3 Li :dyz -0.0534 -0.0887 0.9999 -0.3275
4 H :py 0.0154 -0.0018 -0.0169 1.1185
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:18 2019
Host name : nazare078.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 -2.4779
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.8043339032757411
Iter. 1: Coupled cluster CC2 energy : -7.8043330536314759
Iter. 2: Coupled cluster CC2 energy : -7.8043913259150672
Iter. 3: Coupled cluster CC2 energy : -7.8043988806128342
Iter. 4: Coupled cluster CC2 energy : -7.8043976452671169
Iter. 5: Coupled cluster CC2 energy : -7.8043979209414855
Iter. 6: Coupled cluster CC2 energy : -7.8043979457709138
Iter. 7: Coupled cluster CC2 energy : -7.8043979482296617
CC2 energy converged to within 0.10D-07 is -7.804397948230
Final 2-norm of the CC vector function: 1.49130779D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7792985990
Total MP2 energy: -7.8043339033
Total CC2 energy: -7.8043979482
+--------------------------------------------+
! 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 0.1376839873 3.7465718769
2 0.2493200076 6.7843425167
3 0.2756496770 7.5008092675
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.666713960970421
@@ 1 2 -7.555077940678555
@@ 1 3 -7.528748271253739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8398 %
Double Excitation Contribution : 3.1602 %
||T1||/||T2|| : 5.5356
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 | | 0.909804 |
| 1 1 | 3 1 | 3 | | -0.332697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074430 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.100169 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.075948 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058404 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.045681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8989 %
Double Excitation Contribution : 3.1011 %
||T1||/||T2|| : 5.5898
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 | | 0.965709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050105 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.113842 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.036779 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054118 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.072951 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.051005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2002 %
Double Excitation Contribution : 3.7998 %
||T1||/||T2|| : 5.0316
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 | | 0.346672 |
| 1 1 | 3 1 | 3 | | 0.907026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043369 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.049212 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084317 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.096679 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.076058 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060969 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.054027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038986
--------------------------
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 0.1172153158 3.1895909943
2 0.2192383058 5.9657777715
3 0.2749030423 7.4804923042
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.687182632399926
@@ 1 2 -7.585159642472766
@@ 1 3 -7.529494905939492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5386 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4614 %
||T1||/||T2|| : 14.6872
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 | | 0.868673 |
| 1 1 | 2 1 | 2 | | -0.355642 |
| 1 1 | 3 1 | 3 | | -0.290755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032361 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034007 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028590 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3305 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6695 %
||T1||/||T2|| : 12.1807
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 | | 0.300057 |
| 1 1 | 2 1 | 2 | | 0.895852 |
| 1 1 | 3 1 | 3 | | -0.261180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052227 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026459 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037793 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.028104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1104 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8896 %
||T1||/||T2|| : 10.5549
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 | | 0.367677 |
| 1 1 | 3 1 | 3 | | 0.908928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038347 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031514 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.019840 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.046290 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037189 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032336 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.024933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018864
*******************************************************************************
--------------------------
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 0.1819471023 4.9510325078
2 0.2846514536 7.7457600689
3 0.4554258368 12.3927674253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.622450845883955
@@ 2 2 -7.519746494662342
@@ 2 3 -7.348972111394429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8337 %
Double Excitation Contribution : 4.1663 %
||T1||/||T2|| : 4.7960
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 | | 0.884647 |
| 2 1 | 2 1 | 2 | | 0.417819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086567 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107570 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080140 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070020 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.053700 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4004 %
Double Excitation Contribution : 3.5996 %
||T1||/||T2|| : 5.1750
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 | | -0.414095 |
| 2 1 | 2 1 | 2 | | 0.890137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.045060 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072172 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.043760 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067377 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076436 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.080452 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050141 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.054399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0380 %
Double Excitation Contribution : 2.9620 %
||T1||/||T2|| : 5.7237
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 | | -0.984558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051872 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084358 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.062967 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.063872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034421
*******************************************************************************
--------------------------
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 0.1537945916 4.1849637203
2 0.2679295276 7.2907333179
3 0.4126356278 11.2283866074
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.650603356672892
@@ 2 2 -7.536468420586090
@@ 2 3 -7.391762320406041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5284 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4716 %
||T1||/||T2|| : 14.5279
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 | | 0.786475 |
| 2 1 | 2 1 | 2 | | 0.583934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023744 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036059 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025330 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027629 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1406 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8594 %
||T1||/||T2|| : 10.7406
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 | | -0.601752 |
| 2 1 | 2 1 | 2 | | 0.777470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030354 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042674 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028168 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.029907 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021631 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026175 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035672 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023954 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4452 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5548 %
||T1||/||T2|| : 13.3878
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 | | 0.229052 |
| 2 1 | 3 1 | 3 | | -0.967926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.016623 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016630 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031184 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036821 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030135 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025630 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.022235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014897
*******************************************************************************
--------------------------
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 0.1819471023 4.9510325078
2 0.2846514536 7.7457600689
3 0.4554258368 12.3927674253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.622450845883956
@@ 3 2 -7.519746494662341
@@ 3 3 -7.348972111394430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8337 %
Double Excitation Contribution : 4.1663 %
||T1||/||T2|| : 4.7960
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 | | 0.884647 |
| 3 1 | 2 1 | 2 | | 0.417819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086567 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107570 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.080140 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070020 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.053700 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4004 %
Double Excitation Contribution : 3.5996 %
||T1||/||T2|| : 5.1750
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 | | -0.414095 |
| 3 1 | 2 1 | 2 | | 0.890137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.045060 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072172 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.043760 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067377 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076436 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.080452 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050141 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.054399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0380 %
Double Excitation Contribution : 2.9620 %
||T1||/||T2|| : 5.7237
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 | | -0.984558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051872 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084358 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.062967 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.063872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034421
*******************************************************************************
--------------------------
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 0.1537945916 4.1849637203
2 0.2679295276 7.2907333179
3 0.4126356278 11.2283866074
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.650603356672893
@@ 3 2 -7.536468420586089
@@ 3 3 -7.391762320406044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5284 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4716 %
||T1||/||T2|| : 14.5279
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 | | 0.786475 |
| 3 1 | 2 1 | 2 | | 0.583934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023744 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036059 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025330 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027629 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1406 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8594 %
||T1||/||T2|| : 10.7406
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 | | -0.601752 |
| 3 1 | 2 1 | 2 | | 0.777470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030354 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042674 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028168 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.029907 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021631 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026175 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035672 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023954 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4452 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5548 %
||T1||/||T2|| : 13.3878
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 | | 0.229052 |
| 3 1 | 3 1 | 3 | | -0.967926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.016623 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016630 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031184 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036821 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030135 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025630 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.022235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014897
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4375086664 11.9052164168
2 0.7265994693 19.7717773262
3 0.8605966789 23.4180268792
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.366889281821995
@@ 4 2 -7.077798478916948
@@ 4 3 -6.943801269336462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5812 %
Double Excitation Contribution : 4.4188 %
||T1||/||T2|| : 4.6509
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 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047070 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046197 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.046197 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.061379 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.076989 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.091479 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.091026 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.066341 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.055597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.977656
Printed all double excitations greater than 0.042042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1911 %
Double Excitation Contribution : 99.8089 %
||T1||/||T2|| : 0.0438
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 | | 0.043711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008742
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4340073271 11.8099401266
2 0.7259916876 19.7552387435
3 0.8605993129 23.4180985548
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.370390621167198
@@ 4 2 -7.078406260665564
@@ 4 3 -6.943798635306698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4500 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5500 %
||T1||/||T2|| : 13.4468
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 | | 0.997246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029353 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.040456 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033263 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.030220 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.027002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9975 %
||T1||/||T2|| : 0.0050
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 | | 0.005016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001003
Printed all double excitations greater than 0.199997
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.8043979482296617
Iter. 1: Coupled cluster CCSD energy : -7.8112710298437324
Iter. 2: Coupled cluster CCSD energy : -7.8144372396046897
Iter. 3: Coupled cluster CCSD energy : -7.8145671262597372
Iter. 4: Coupled cluster CCSD energy : -7.8146244926998127
Iter. 5: Coupled cluster CCSD energy : -7.8146228938230777
Iter. 6: Coupled cluster CCSD energy : -7.8146238297884238
Iter. 7: Coupled cluster CCSD energy : -7.8146265931712957
Iter. 8: Coupled cluster CCSD energy : -7.8146268938307415
Iter. 9: Coupled cluster CCSD energy : -7.8146267613643925
Iter. 10: Coupled cluster CCSD energy : -7.8146266777600433
Iter. 11: Coupled cluster CCSD energy : -7.8146266675771425
Iter. 12: Coupled cluster CCSD energy : -7.8146266725261881
CCSD energy converged to within 0.10D-07 is -7.814626672526
Final 2-norm of the CC vector function: 1.63788807D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8043979482
Total CCSD energy: -7.8146266725
+--------------------------------------------+
! 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 0.1290254859 3.5109620706
2 0.2389168825 6.5012590842
3 0.2691330106 7.3234817544
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.685601186592147
@@ 1 2 -7.575709790016830
@@ 1 3 -7.545493661948223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3936 %
Double Excitation Contribution : 8.6064 %
||T1||/||T2|| : 3.2587
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 | | 0.882330 |
| 1 1 | 3 1 | 3 | | -0.322277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8608 %
Double Excitation Contribution : 8.1392 %
||T1||/||T2|| : 3.3595
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 | | 0.932477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6928 %
Double Excitation Contribution : 8.3072 %
||T1||/||T2|| : 3.3223
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 | | 0.344756 |
| 1 1 | 3 1 | 3 | | 0.877788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103112 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.064725 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.144869 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113909 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104425 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057645
--------------------------
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 0.1156476594 3.1469328920
2 0.2148378569 5.8460354681
3 0.2681181728 7.2958666137
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.698979013159529
@@ 1 2 -7.599788815582123
@@ 1 3 -7.546508499727230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2072 %
||T1||/||T2|| : 9.0463
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 | | 0.876847 |
| 1 1 | 2 1 | 2 | | -0.325143 |
| 1 1 | 3 1 | 3 | | -0.297356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2534 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7466 %
||T1||/||T2|| : 7.5002
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 | | 0.248949 |
| 1 1 | 2 1 | 2 | | 0.909056 |
| 1 1 | 3 1 | 3 | | -0.253126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2330 %
||T1||/||T2|| : 6.6169
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 | | 0.365593 |
| 1 1 | 3 1 | 3 | | 0.900835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044881 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056741 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.030500 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056335 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054360 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.051676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029886
*******************************************************************************
--------------------------
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 0.1722727237 4.6877792726
2 0.2770543652 7.5390327787
3 0.4440328274 12.0827478669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.642353948859728
@@ 2 2 -7.537572307318461
@@ 2 3 -7.370593845173457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 2 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 2 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | -0.951812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
*******************************************************************************
--------------------------
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 0.1501006693 4.0844469832
2 0.2620303585 7.1302087603
3 0.4061086728 11.0507791260
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.664526003199977
@@ 2 2 -7.552596314009225
@@ 2 3 -7.408517999748268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 2 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 2 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9415 %
||T1||/||T2|| : 7.1069
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 | | 0.205688 |
| 2 1 | 3 1 | 3 | | -0.966264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027867
*******************************************************************************
--------------------------
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 0.1722727237 4.6877792726
2 0.2770543652 7.5390327787
3 0.4440328274 12.0827478669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.642353948859728
@@ 3 2 -7.537572307318463
@@ 3 3 -7.370593845173455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 3 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 3 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | -0.951812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
*******************************************************************************
--------------------------
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 0.1501006693 4.0844469832
2 0.2620303585 7.1302087603
3 0.4061086728 11.0507791260
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.664526003199978
@@ 3 2 -7.552596314009225
@@ 3 3 -7.408517999748268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 3 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 3 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9415 %
||T1||/||T2|| : 7.1069
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 | | 0.205688 |
| 3 1 | 3 1 | 3 | | -0.966264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027867
*******************************************************************************
--------------------------
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 0.4225451453 11.4980382940
2 0.5715859057 15.5536436881
3 0.6810380775 18.5319887877
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.392081527255551
@@ 4 2 -7.243040766857908
@@ 4 3 -7.133588595053676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2031 %
Double Excitation Contribution : 12.7969 %
||T1||/||T2|| : 2.6104
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 | | 0.933826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.933826
Printed all double excitations greater than 0.071545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6782 %
Double Excitation Contribution : 97.3218 %
||T1||/||T2|| : 0.1659
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 | | -0.163653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.163653
Printed all double excitations greater than 0.197304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5320 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 | -0.652094 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.255259 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.652094 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.255258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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 0.4252019859 11.5703346040
2 0.5494448415 14.9511546848
3 0.6859817752 18.6665136448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.389424686669583
@@ 4 2 -7.265181831005465
@@ 4 3 -7.128644897370791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0935 %
||T1||/||T2|| : 6.8387
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 | | 0.989477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9512 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 | -0.423470 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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 : 18.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2716 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7284 %
||T1||/||T2|| : 0.0522
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 | | 0.052114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.650217 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.251994 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.650224 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.251980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.010423
Printed all double excitations greater than 0.199728
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.8146266725261881
Iter. 1: Coupled cluster CC3 energy : -7.8146266726110287
CC3 energy converged to within 0.10D-07 is -7.814626672611
Final 2-norm of the CC vector function: 3.33626859D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8146266725
Total CC3 energy: -7.8146266726
+--------------------------------------------+
! 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= 0.269133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290254856 3.5109620610
2 0.2389168804 6.5012590270
3 0.2691330100 7.3234817391
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.685601187029900
@@ 1 2 -7.575709792203992
@@ 1 3 -7.545493662597067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3936 %
Double Excitation Contribution : 8.6064 %
||T1||/||T2|| : 3.2587
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 | | 0.882330 |
| 1 1 | 3 1 | 3 | | -0.322277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8608 %
Double Excitation Contribution : 8.1392 %
||T1||/||T2|| : 3.3595
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 | | 0.932477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6928 %
Double Excitation Contribution : 8.3072 %
||T1||/||T2|| : 3.3223
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 | | 0.344756 |
| 1 1 | 3 1 | 3 | | 0.877788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103112 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.064725 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.144869 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113909 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104425 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057645
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= 0.269133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129025 3.510962
2 0.238917 6.501259
3 0.269133 7.323482
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 -7.545493662597067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3936 %
Double Excitation Contribution : 8.6064 %
||T1||/||T2|| : 3.2587
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 | | 0.882330 |
| 1 1 | 3 1 | 3 | | -0.322277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8608 %
Double Excitation Contribution : 8.1392 %
||T1||/||T2|| : 3.3595
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 | | 0.932477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6928 %
Double Excitation Contribution : 8.3072 %
||T1||/||T2|| : 3.3223
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 | | 0.344756 |
| 1 1 | 3 1 | 3 | | 0.877788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103112 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.064725 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.144869 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113909 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104425 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057645
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= 0.238917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129025 3.510962
2 0.238917 6.501259
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 -7.575709792203992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3936 %
Double Excitation Contribution : 8.6064 %
||T1||/||T2|| : 3.2587
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 | | 0.882330 |
| 1 1 | 3 1 | 3 | | -0.322277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8608 %
Double Excitation Contribution : 8.1392 %
||T1||/||T2|| : 3.3595
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 | | 0.932477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093349 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.164380 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095134 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129382 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057059
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129025 3.510962
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 -7.685601187029900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3936 %
Double Excitation Contribution : 8.6064 %
||T1||/||T2|| : 3.2587
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 | | 0.882330 |
| 1 1 | 3 1 | 3 | | -0.322277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106874 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163434 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119196 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099201 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
--------------------------
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= 0.268118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1156476583 3.1469328617
2 0.2148378569 5.8460354658
3 0.2681181716 7.2958665806
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.698979014358238
@@ 1 2 -7.599788815752905
@@ 1 3 -7.546508501028037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2072 %
||T1||/||T2|| : 9.0463
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 | | 0.876847 |
| 1 1 | 2 1 | 2 | | -0.325143 |
| 1 1 | 3 1 | 3 | | -0.297356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2534 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7466 %
||T1||/||T2|| : 7.5002
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 | | 0.248949 |
| 1 1 | 2 1 | 2 | | 0.909056 |
| 1 1 | 3 1 | 3 | | -0.253126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2330 %
||T1||/||T2|| : 6.6169
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 | | 0.365593 |
| 1 1 | 3 1 | 3 | | 0.900835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044881 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056741 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.030500 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056335 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054360 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.051676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029886
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= 0.268118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115648 3.146933
2 0.214838 5.846035
3 0.268118 7.295867
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 -7.546508501028036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2072 %
||T1||/||T2|| : 9.0463
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 | | 0.876847 |
| 1 1 | 2 1 | 2 | | -0.325143 |
| 1 1 | 3 1 | 3 | | -0.297356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2534 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7466 %
||T1||/||T2|| : 7.5002
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 | | 0.248949 |
| 1 1 | 2 1 | 2 | | 0.909056 |
| 1 1 | 3 1 | 3 | | -0.253126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7670 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2330 %
||T1||/||T2|| : 6.6169
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 | | 0.365593 |
| 1 1 | 3 1 | 3 | | 0.900835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044881 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.056741 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.030500 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072495 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056335 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.054360 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.051676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029886
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= 0.214838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115648 3.146933
2 0.214838 5.846035
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 -7.599788815752905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2072 %
||T1||/||T2|| : 9.0463
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 | | 0.876847 |
| 1 1 | 2 1 | 2 | | -0.325143 |
| 1 1 | 3 1 | 3 | | -0.297356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2534 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7466 %
||T1||/||T2|| : 7.5002
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 | | 0.248949 |
| 1 1 | 2 1 | 2 | | 0.909056 |
| 1 1 | 3 1 | 3 | | -0.253126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.078183 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027283 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044708 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055435 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115648 3.146933
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 -7.698979014358238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7928 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2072 %
||T1||/||T2|| : 9.0463
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 | | 0.876847 |
| 1 1 | 2 1 | 2 | | -0.325143 |
| 1 1 | 3 1 | 3 | | -0.297356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052237 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048601 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.049981 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
*******************************************************************************
--------------------------
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= 0.444033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1722727231 4.6877792559
2 0.2770543646 7.5390327634
3 0.4440328267 12.0827478497
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.642353949558598
@@ 2 2 -7.537572307967624
@@ 2 3 -7.370593845892679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 2 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 2 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | -0.951812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
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= 0.444033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172273 4.687779
2 0.277054 7.539033
3 0.444033 12.082748
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 -7.370593845892680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 2 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 2 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | -0.951812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
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= 0.277054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172273 4.687779
2 0.277054 7.539033
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 -7.537572307967624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 2 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 2 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172273 4.687779
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 -7.642353949558598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 2 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
*******************************************************************************
--------------------------
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= 0.406109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501006684 4.0844469580
2 0.2620303573 7.1302087275
3 0.4061086718 11.0507790995
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.664526004212956
@@ 2 2 -7.552596315299921
@@ 2 3 -7.408518000806517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 2 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 2 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9415 %
||T1||/||T2|| : 7.1069
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 | | 0.205688 |
| 2 1 | 3 1 | 3 | | -0.966264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027867
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= 0.406109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084447
2 0.262030 7.130209
3 0.406109 11.050779
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 -7.408518000806517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 2 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 2 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9415 %
||T1||/||T2|| : 7.1069
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 | | 0.205688 |
| 2 1 | 3 1 | 3 | | -0.966264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027867
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= 0.262030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084447
2 0.262030 7.130209
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 -7.552596315299921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 2 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 2 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084447
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 -7.664526004212956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 2 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
*******************************************************************************
--------------------------
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= 0.444033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1722727231 4.6877792559
2 0.2770543646 7.5390327634
3 0.4440328267 12.0827478497
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.642353949558598
@@ 3 2 -7.537572307967623
@@ 3 3 -7.370593845892679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 3 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 3 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | -0.951812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
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= 0.444033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172273 4.687779
2 0.277054 7.539033
3 0.444033 12.082748
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 -7.370593845892679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 3 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 3 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8648 %
Double Excitation Contribution : 9.1352 %
||T1||/||T2|| : 3.1538
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 | | -0.951812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105374 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167823 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.109297 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137697 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.190646
Printed all double excitations greater than 0.060449
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= 0.277054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172273 4.687779
2 0.277054 7.539033
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 -7.537572307967623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 3 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2657 %
Double Excitation Contribution : 8.7343 %
||T1||/||T2|| : 3.2325
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 | | -0.417927 |
| 3 1 | 2 1 | 2 | | 0.858966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082254 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.069794 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.113662 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132879 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.120069 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.090328 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.103425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059108
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172273 4.687779
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 -7.642353949558598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2315 %
Double Excitation Contribution : 9.7685 %
||T1||/||T2|| : 3.0392
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 | | 0.853515 |
| 3 1 | 2 1 | 2 | | 0.414927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116424 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153606 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111509 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.113029 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.109344 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067473 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.074259 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
*******************************************************************************
--------------------------
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= 0.406109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501006684 4.0844469580
2 0.2620303573 7.1302087275
3 0.4061086718 11.0507790995
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.664526004212956
@@ 3 2 -7.552596315299920
@@ 3 3 -7.408518000806517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 3 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 3 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9415 %
||T1||/||T2|| : 7.1069
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 | | 0.205688 |
| 3 1 | 3 1 | 3 | | -0.966264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027867
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= 0.406109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084447
2 0.262030 7.130209
3 0.406109 11.050779
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 -7.408518000806517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 3 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 3 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9415 %
||T1||/||T2|| : 7.1069
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 | | 0.205688 |
| 3 1 | 3 1 | 3 | | -0.966264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.062539 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.071936 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.050859 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047638 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027867
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= 0.262030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084447
2 0.262030 7.130209
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 -7.552596315299921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 3 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1153 %
||T1||/||T2|| : 6.8026
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 | | -0.574519 |
| 3 1 | 2 1 | 2 | | 0.791058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039441 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054750 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038692 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045668 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042679 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044499 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061251 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040794 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041953 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084447
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 -7.664526004212956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6064 %
||T1||/||T2|| : 7.8262
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 | | 0.794910 |
| 3 1 | 2 1 | 2 | | 0.566352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043943 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062113 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.043111 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048162 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.045213 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
*******************************************************************************
--------------------------
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= 0.681038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4225451447 11.4980382797
2 0.5715859057 15.5536436884
3 0.6810380776 18.5319887900
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.392081527865695
@@ 4 2 -7.243040766934510
@@ 4 3 -7.133588595053676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2031 %
Double Excitation Contribution : 12.7969 %
||T1||/||T2|| : 2.6104
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 | | 0.933826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.933826
Printed all double excitations greater than 0.071545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6782 %
Double Excitation Contribution : 97.3218 %
||T1||/||T2|| : 0.1659
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 | | -0.163653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.032731
Printed all double excitations greater than 0.197304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5320 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 | -0.652094 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.255259 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.652094 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.255258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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= 0.681038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422545 11.498038
2 0.571586 15.553644
3 0.681038 18.531989
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 -7.133588595053676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2031 %
Double Excitation Contribution : 12.7969 %
||T1||/||T2|| : 2.6104
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 | | 0.933826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.933826
Printed all double excitations greater than 0.071545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6782 %
Double Excitation Contribution : 97.3218 %
||T1||/||T2|| : 0.1659
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 | | -0.163653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.163653
Printed all double excitations greater than 0.197304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5320 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 | -0.652094 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.255259 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.652094 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.255258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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= 0.571586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422545 11.498038
2 0.571586 15.553644
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 -7.243040766934509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2031 %
Double Excitation Contribution : 12.7969 %
||T1||/||T2|| : 2.6104
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 | | 0.933826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.933826
Printed all double excitations greater than 0.071545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6782 %
Double Excitation Contribution : 97.3218 %
||T1||/||T2|| : 0.1659
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 | | -0.163653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.437366 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462882 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462882 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.391471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8943
Printed all single excitations greater than 0.163653
Printed all double excitations greater than 0.197304
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422545 11.498038
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 -7.392081527865696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2031 %
Double Excitation Contribution : 12.7969 %
||T1||/||T2|| : 2.6104
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 | | 0.933826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092908 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.092908 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.124491 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.076231 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.076231 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107741 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.147740 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.110176 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.108906 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.106017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.933826
Printed all double excitations greater than 0.071545
*******************************************************************************
--------------------------
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= 0.685982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4252019848 11.5703345751
2 0.5494448416 14.9511546871
3 0.6859817752 18.6665136472
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.389424687815348
@@ 4 2 -7.265181831005468
@@ 4 3 -7.128644897368268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0935 %
||T1||/||T2|| : 6.8387
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 | | 0.989477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9512 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 | -0.423470 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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 : 18.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2716 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7284 %
||T1||/||T2|| : 0.0522
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 | | 0.052114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.650217 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.251994 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.650224 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.251980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.052114
Printed all double excitations greater than 0.199728
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= 0.685982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425202 11.570335
2 0.549445 14.951155
3 0.685982 18.666514
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 -7.128644897368268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0935 %
||T1||/||T2|| : 6.8387
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 | | 0.989477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9512 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 | -0.423470 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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 : 18.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2716 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7284 %
||T1||/||T2|| : 0.0522
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 | | 0.052114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.650217 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.251994 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.650224 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.251980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.010423
Printed all double excitations greater than 0.199728
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= 0.549445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425202 11.570335
2 0.549445 14.951155
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 -7.265181831005468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0935 %
||T1||/||T2|| : 6.8387
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 | | 0.989477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9512 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 | -0.423470 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.467501 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.206306 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.467501 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.446557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.206305 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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= 0.425202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425202 11.570335
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 -7.389424687815348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0935 %
||T1||/||T2|| : 6.8387
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 | | 0.989477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.059996 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.080170 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059103 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.057114 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7792985990
Total MP2 energy: -7.8043339033
Total CC2 energy: -7.8043979482
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1376840 | 3.74657 | 30218.142 | 96.84 |
| ^1A1 | 2 | 0.2493200 | 6.78434 | 54719.416 | 96.90 |
| ^1A1 | 3 | 0.2756497 | 7.50081 | 60498.111 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1172153 | 3.18959 | 25725.788 | 99.54 |
| ^3A1 | 2 | 0.2192383 | 5.96578 | 48117.246 | 99.33 |
| ^3A1 | 3 | 0.2749030 | 7.48049 | 60334.243 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1819471 | 4.95103 | 39932.773 | 95.83 |
| ^1B1 | 2 | 0.2846515 | 7.74576 | 62473.772 | 96.40 |
| ^1B1 | 3 | 0.4554258 | 12.39277 | 99954.417 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1537946 | 4.18496 | 33754.011 | 99.53 |
| ^3B1 | 2 | 0.2679295 | 7.29073 | 58803.734 | 99.14 |
| ^3B1 | 3 | 0.4126356 | 11.22839 | 90563.051 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1819471 | 4.95103 | 39932.773 | 95.83 |
| ^1B2 | 2 | 0.2846515 | 7.74576 | 62473.772 | 96.40 |
| ^1B2 | 3 | 0.4554258 | 12.39277 | 99954.417 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1537946 | 4.18496 | 33754.011 | 99.53 |
| ^3B2 | 2 | 0.2679295 | 7.29073 | 58803.734 | 99.14 |
| ^3B2 | 3 | 0.4126356 | 11.22839 | 90563.051 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4375087 | 11.90522 | 96022.052 | 95.58 |
| ^1A2 | 2 | 0.7265995 | 19.77178 | 159470.149 | 0.19 |
| ^1A2 | 3 | 0.8605967 | 23.41803 | 188879.137 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4340073 | 11.80994 | 95253.597 | 99.45 |
| ^3A2 | 2 | 0.7259917 | 19.75524 | 159336.757 | 0.00 |
| ^3A2 | 3 | 0.8605993 | 23.41810 | 188879.715 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6667139610
2 ^1A1 -7.5550779407
3 ^1A1 -7.5287482713
1 ^3A1 -7.6871826324
2 ^3A1 -7.5851596425
3 ^3A1 -7.5294949059
1 ^1B1 -7.6224508459
2 ^1B1 -7.5197464947
3 ^1B1 -7.3489721114
1 ^3B1 -7.6506033567
2 ^3B1 -7.5364684206
3 ^3B1 -7.3917623204
1 ^1B2 -7.6224508459
2 ^1B2 -7.5197464947
3 ^1B2 -7.3489721114
1 ^3B2 -7.6506033567
2 ^3B2 -7.5364684206
3 ^3B2 -7.3917623204
1 ^1A2 -7.3668892818
2 ^1A2 -7.0777984789
3 ^1A2 -6.9438012693
1 ^3A2 -7.3703906212
2 ^3A2 -7.0784062607
3 ^3A2 -6.9437986353
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8043979482
Total CCSD energy: -7.8146266725
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1290255 | 3.51096 | 28317.821 | 91.39 |
| ^1A1 | 2 | 0.2389169 | 6.50126 | 52436.194 | 91.86 |
| ^1A1 | 3 | 0.2691330 | 7.32348 | 59067.868 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1156477 | 3.14693 | 25381.727 | 98.79 |
| ^3A1 | 2 | 0.2148379 | 5.84604 | 47151.459 | 98.25 |
| ^3A1 | 3 | 0.2681182 | 7.29587 | 58845.137 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 |
| ^1B1 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 |
| ^1B1 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 |
| ^3B1 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 |
| ^3B1 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 |
| ^1B2 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 |
| ^1B2 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 |
| ^3B2 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 |
| ^3B2 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4225451 | 11.49804 | 92737.939 | 87.20 |
| ^1A2 | 2 | 0.5715859 | 15.55364 | 125448.605 | 2.68 |
| ^1A2 | 3 | 0.6810381 | 18.53199 | 149470.580 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4252020 | 11.57033 | 93321.048 | 97.91 |
| ^3A2 | 2 | 0.5494448 | 14.95115 | 120589.203 | 0.00 |
| ^3A2 | 3 | 0.6859818 | 18.66651 | 150555.596 | 0.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6856011866
2 ^1A1 -7.5757097900
3 ^1A1 -7.5454936619
1 ^3A1 -7.6989790132
2 ^3A1 -7.5997888156
3 ^3A1 -7.5465084997
1 ^1B1 -7.6423539489
2 ^1B1 -7.5375723073
3 ^1B1 -7.3705938452
1 ^3B1 -7.6645260032
2 ^3B1 -7.5525963140
3 ^3B1 -7.4085179997
1 ^1B2 -7.6423539489
2 ^1B2 -7.5375723073
3 ^1B2 -7.3705938452
1 ^3B2 -7.6645260032
2 ^3B2 -7.5525963140
3 ^3B2 -7.4085179997
1 ^1A2 -7.3920815273
2 ^1A2 -7.2430407669
3 ^1A2 -7.1335885951
1 ^3A2 -7.3894246867
2 ^3A2 -7.2651818310
3 ^3A2 -7.1286448974
Total SCF energy: -7.7792985990
Total RSTAR energy: -7.8146266725
Total CC3 energy: -7.8146266726
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1290255 | 3.51096 | 28317.821 | 91.39 |
| ^1A1 | 2 | 0.2389169 | 6.50126 | 52436.194 | 91.86 |
| ^1A1 | 3 | 0.2691330 | 7.32348 | 59067.868 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1156477 | 3.14693 | 25381.727 | 98.79 |
| ^3A1 | 2 | 0.2148379 | 5.84604 | 47151.459 | 98.25 |
| ^3A1 | 3 | 0.2681182 | 7.29587 | 58845.136 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 |
| ^1B1 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 |
| ^1B1 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 |
| ^3B1 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 |
| ^3B1 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1722727 | 4.68778 | 37809.492 | 90.23 |
| ^1B2 | 2 | 0.2770544 | 7.53903 | 60806.404 | 91.27 |
| ^1B2 | 3 | 0.4440328 | 12.08275 | 97453.940 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1501007 | 4.08445 | 32943.289 | 98.39 |
| ^3B2 | 2 | 0.2620304 | 7.13021 | 57509.016 | 97.88 |
| ^3B2 | 3 | 0.4061087 | 11.05078 | 89130.550 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4225451 | 11.49804 | 92737.939 | 87.20 |
| ^1A2 | 2 | 0.5715859 | 15.55364 | 125448.605 | 2.68 |
| ^1A2 | 3 | 0.6810381 | 18.53199 | 149470.580 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4252020 | 11.57033 | 93321.048 | 97.91 |
| ^3A2 | 2 | 0.5494448 | 14.95115 | 120589.203 | 0.00 |
| ^3A2 | 3 | 0.6859818 | 18.66651 | 150555.596 | 0.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6856011870
2 ^1A1 -7.5757097922
3 ^1A1 -7.5454936626
1 ^3A1 -7.6989790144
2 ^3A1 -7.5997888158
3 ^3A1 -7.5465085010
1 ^1B1 -7.6423539496
2 ^1B1 -7.5375723080
3 ^1B1 -7.3705938459
1 ^3B1 -7.6645260042
2 ^3B1 -7.5525963153
3 ^3B1 -7.4085180008
1 ^1B2 -7.6423539496
2 ^1B2 -7.5375723080
3 ^1B2 -7.3705938459
1 ^3B2 -7.6645260042
2 ^3B2 -7.5525963153
3 ^3B2 -7.4085180008
1 ^1A2 -7.3920815279
2 ^1A2 -7.2430407669
3 ^1A2 -7.1335885951
1 ^3A2 -7.3894246878
2 ^3A2 -7.2651818310
3 ^3A2 -7.1286448974
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 118.435 16.266
Date and time (Linux) : Wed Oct 9 17:21:34 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 59 seconds
Total wall time used in DALTON: 16.31 seconds
Date and time (Linux) : Wed Oct 9 17:21:34 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink