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BSE-PES/Data/diatomics/LIH/DZ-FC/lih_lih-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 17:22:01 2019
Host name : nazare064.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 3.500
*******************************************************************
*********** 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 -0.43961394 Isotope 1
1 : 0.00000000 0.00000000 3.06038606 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 -0.4396139375
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.022955 0.000000 1.000000 0.000000
IC 3.022955 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 167180.47 MHz ( 5.576540 cm-1)
@ Nuclear repulsion energy : 0.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.74154425 4.42656367 14.76542705
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
-2.480036 -0.574155 -0.173084 -0.076724
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 17:22:01 2019
Host name : nazare064.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 -7.92184542422 6.29D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.968634
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97384912818 1.62D-01 -5.20D-02 2 0 0 0
Virial theorem: -V/T = 2.002359
@ MULPOP Li 0.40; H -0.40;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.97836313708 2.92D-02 -4.51D-03 2 0 0 0
Virial theorem: -V/T = 2.009570
@ MULPOP Li 0.26; H -0.26;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.97866659742 5.29D-03 -3.03D-04 2 0 0 0
Virial theorem: -V/T = 2.010324
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 5 -7.97868322924 1.56D-03 -1.66D-05 2 0 0 0
Virial theorem: -V/T = 2.010237
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 6 -7.97868510818 2.26D-04 -1.88D-06 2 0 0 0
Virial theorem: -V/T = 2.010213
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 7 -7.97868513573 1.52D-05 -2.75D-08 2 0 0 0
Virial theorem: -V/T = 2.010206
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 8 -7.97868513580 1.74D-06 -7.87D-11 2 0 0 0
Virial theorem: -V/T = 2.010206
@ MULPOP Li 0.21; H -0.21;
-----------------------------------------------------------------------------
@ 9 -7.97868513581 4.21D-07 -1.37D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.978685135806 4.21D-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 -2.47088713 -0.28599353 -0.00348432 0.10198274 0.14736434
0.25675251 0.35994331 0.50992044 0.72758141 0.90377633
1.96435172
2 B1 0.04024845 0.17234043 0.36073327 1.74840580
3 B2 0.04024845 0.17234043 0.36073327 1.74840580
4 A2 0.35994331
E(LUMO) : -0.00348432 au (symmetry 1)
- E(HOMO) : -0.28599353 au (symmetry 1)
------------------------------------------
gap : 0.28250922 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978685135806
@ Nuclear repulsion: 0.857142857143
@ Electronic energy: -8.835827992949
@ Final gradient norm: 0.000000420539
Date and time (Linux) : Wed Oct 9 17:22:01 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0005 -0.0229 0.1258 -0.0068 -0.4567 -0.2683 -0.0000
2 Li :s 0.0021 0.2615 0.0392 0.1040 -1.4375 -0.8597 -0.0000
3 Li :s -0.0043 0.1376 -0.7817 0.5495 1.7382 0.4377 0.0000
4 Li :pz -0.0101 0.2249 0.2219 -0.3899 0.6414 -0.9550 -0.0000
5 Li :pz 0.0022 0.0321 0.4813 1.1590 -0.1786 0.3002 -0.0000
6 Li :dxx -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 -0.5000
7 Li :dyy -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 0.5000
8 Li :dzz -0.0033 0.0227 -0.0198 0.0443 -0.0834 0.2293 -0.0000
9 H :s 0.0033 0.6404 0.1237 -0.1701 0.0086 0.1757 0.0000
10 H :s 0.0062 -0.0023 0.0135 -0.5346 -0.2851 0.5292 0.0000
11 H :pz -0.0016 -0.0097 0.0007 0.0066 -0.0005 0.0197 0.0000
Orbital 8 9 10 11
1 Li :s 0.4104 0.7838 -0.1541 0.3810
2 Li :s 1.0781 3.5714 -0.3078 1.1729
3 Li :s 0.2677 0.3712 -0.3291 0.0344
4 Li :pz 1.5816 -0.2452 0.0057 0.9505
5 Li :pz 0.1224 -0.0302 -0.2707 -0.0523
6 Li :dxx -0.3863 -1.0302 -0.0005 -0.2641
7 Li :dyy -0.3863 -1.0302 -0.0005 -0.2641
8 Li :dzz 0.8547 -1.1780 0.2181 0.2222
9 H :s 0.1067 -0.0238 -2.4229 0.1627
10 H :s -2.6180 0.4381 2.6571 -1.3913
11 H :pz 0.0154 -0.0444 0.0357 1.1361
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.1030 -1.2671 0.1640 -0.1398
2 Li :px 0.9304 0.8816 -0.0597 0.0249
3 Li :dxz -0.0557 0.1267 0.9889 -0.2554
4 H :px 0.0061 -0.0094 0.0078 1.0368
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.1030 -1.2671 0.1640 -0.1398
2 Li :py 0.9304 0.8816 -0.0597 0.0249
3 Li :dyz -0.0557 0.1267 0.9889 -0.2554
4 H :py 0.0061 -0.0094 0.0078 1.0368
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 17:22:01 2019
Host name : nazare064.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 -2.4709
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -8.0012121193541947
Iter. 1: Coupled cluster CC2 energy : -8.0012091854753837
Iter. 2: Coupled cluster CC2 energy : -8.0013995568291918
Iter. 3: Coupled cluster CC2 energy : -8.0014282466747364
Iter. 4: Coupled cluster CC2 energy : -8.0014229477644676
Iter. 5: Coupled cluster CC2 energy : -8.0014233846505025
Iter. 6: Coupled cluster CC2 energy : -8.0014234370373813
Iter. 7: Coupled cluster CC2 energy : -8.0014234416029772
CC2 energy converged to within 0.10D-07 is -8.001423441603
Final 2-norm of the CC vector function: 8.06619626D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9786851358
Total MP2 energy: -8.0012121194
Total CC2 energy: -8.0014234416
+--------------------------------------------+
! 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 0.1243491919 3.3837136377
2 0.2407098406 6.5500479559
3 0.2706885855 7.3658111016
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877074249675076
@@ 1 2 -7.760713600995870
@@ 1 3 -7.730734856093158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3637 %
Double Excitation Contribution : 4.6363 %
||T1||/||T2|| : 4.5353
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 | | 0.945673 |
| 1 1 | 3 1 | 3 | | 0.200895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115569 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.137838 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078097 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.062166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1675 %
Double Excitation Contribution : 2.8325 %
||T1||/||T2|| : 5.8570
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 | | 0.962293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057779 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119363 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.050377 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.047136 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.051410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0599 %
Double Excitation Contribution : 4.9401 %
||T1||/||T2|| : 4.3866
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 | | -0.221488 |
| 1 1 | 3 1 | 3 | | 0.934688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128843 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.129376 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082001 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.066514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194997
Printed all double excitations greater than 0.044453
--------------------------
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 0.1013324180 2.7573953599
2 0.2022373062 5.5031570414
3 0.2685415634 7.3073876567
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.900091023573743
@@ 1 2 -7.799186135372152
@@ 1 3 -7.732881878249825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4849 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5151 %
||T1||/||T2|| : 13.8968
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 | | 0.895146 |
| 1 1 | 2 1 | 2 | | -0.351789 |
| 1 1 | 4 1 | 4 | | 0.216862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043611 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014865 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037315 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.031918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3234 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6766 %
||T1||/||T2|| : 12.1162
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 | | 0.343061 |
| 1 1 | 2 1 | 2 | | 0.851815 |
| 1 1 | 3 1 | 3 | | 0.304674 |
| 1 1 | 4 1 | 4 | | -0.206054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063891 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024694 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.031493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2087 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7913 %
||T1||/||T2|| : 11.1967
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 | | -0.252110 |
| 1 1 | 3 1 | 3 | | 0.716012 |
| 1 1 | 4 1 | 4 | | 0.619925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032379 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.030980 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032964 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044162 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021589 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033209 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.025186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017792
*******************************************************************************
--------------------------
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 0.1615484580 4.3959571589
2 0.2666766989 7.2566421141
3 0.4337895689 11.8040146251
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.839874983614322
@@ 2 2 -7.734746742683477
@@ 2 3 -7.567633872722602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6606 %
Double Excitation Contribution : 5.3394 %
||T1||/||T2|| : 4.2106
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 | | 0.916811 |
| 2 1 | 2 1 | 2 | | -0.320254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116121 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.133820 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089642 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066508 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1967 %
Double Excitation Contribution : 4.8033 %
||T1||/||T2|| : 4.4519
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 | | 0.326466 |
| 2 1 | 2 1 | 2 | | 0.917278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.062088 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.104638 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.112977 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.103005 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.065316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9197 %
Double Excitation Contribution : 4.0803 %
||T1||/||T2|| : 4.8485
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 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066161 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.052004 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.076655 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.092738 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.094869 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040400
*******************************************************************************
--------------------------
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 0.1485541231 4.0423633208
2 0.2610305382 7.1030022652
3 0.3923956429 10.6776286022
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852869318461054
@@ 2 2 -7.740392903414764
@@ 2 3 -7.609027798669114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7100 %
||T1||/||T2|| : 11.8260
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 | | 0.898881 |
| 2 1 | 2 1 | 2 | | -0.393392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038171 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051631 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032463 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0479 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9521 %
||T1||/||T2|| : 10.1997
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 | | 0.412547 |
| 2 1 | 2 1 | 2 | | 0.890557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027375 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036660 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.041416 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.050807 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034958 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2662 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7338 %
||T1||/||T2|| : 11.6312
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 | | -0.212304 |
| 2 1 | 3 1 | 3 | | -0.968946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022058 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018745 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.041064 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.044316 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.032200 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017132
*******************************************************************************
--------------------------
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 0.1615484580 4.3959571589
2 0.2666766989 7.2566421141
3 0.4337895689 11.8040146251
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.839874983614324
@@ 3 2 -7.734746742683478
@@ 3 3 -7.567633872722602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6606 %
Double Excitation Contribution : 5.3394 %
||T1||/||T2|| : 4.2106
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 | | 0.916811 |
| 3 1 | 2 1 | 2 | | -0.320254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116121 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.133820 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089642 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066508 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1967 %
Double Excitation Contribution : 4.8033 %
||T1||/||T2|| : 4.4519
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 | | 0.326466 |
| 3 1 | 2 1 | 2 | | 0.917278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.062088 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.104638 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.112977 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.103005 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.065316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9197 %
Double Excitation Contribution : 4.0803 %
||T1||/||T2|| : 4.8485
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 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066161 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.052004 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.076655 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.092738 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.094869 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040400
*******************************************************************************
--------------------------
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 0.1485541231 4.0423633208
2 0.2610305382 7.1030022652
3 0.3923956429 10.6776286022
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852869318461053
@@ 3 2 -7.740392903414767
@@ 3 3 -7.609027798669114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7100 %
||T1||/||T2|| : 11.8260
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 | | 0.898881 |
| 3 1 | 2 1 | 2 | | -0.393392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038171 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051631 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032463 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0479 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9521 %
||T1||/||T2|| : 10.1997
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 | | 0.412547 |
| 3 1 | 2 1 | 2 | | 0.890557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027375 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036660 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.041416 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.050807 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034958 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2662 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7338 %
||T1||/||T2|| : 11.6312
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 | | -0.212304 |
| 3 1 | 3 1 | 3 | | -0.968946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022058 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018745 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.041064 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.044316 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.032200 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017132
*******************************************************************************
--------------------------
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 0.4212494593 11.4627808858
2 0.6533827203 17.7794482379
3 0.7845759721 21.3493982189
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580173982283176
@@ 4 2 -7.348040721314067
@@ 4 3 -7.216847469496537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3705 %
Double Excitation Contribution : 5.6295 %
||T1||/||T2|| : 4.0943
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 | | 0.971445 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064239 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050006 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.108085 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.117435 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.109983 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.067064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.194289
Printed all double excitations greater than 0.047453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3441 %
Double Excitation Contribution : 99.6559 %
||T1||/||T2|| : 0.0588
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 | | 0.058659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.997992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.058659
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3494 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 | -0.707088 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707126 |
+=============================================================================+
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 0.4219493370 11.4818255265
2 0.6524839703 17.7549920072
3 0.7845772289 21.3494324170
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.579474104591821
@@ 4 2 -7.348939471285484
@@ 4 3 -7.216846212737966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2100 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7900 %
||T1||/||T2|| : 11.2063
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 | | 0.996042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.044162 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.052865 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.042663 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.033842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.996042
Printed all double excitations greater than 0.017777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0013 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9987 %
||T1||/||T2|| : 0.0036
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 | | 0.003594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000719
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0014234416029772
Iter. 1: Coupled cluster CCSD energy : -8.0070554456490104
Iter. 2: Coupled cluster CCSD energy : -8.0095551330637242
Iter. 3: Coupled cluster CCSD energy : -8.0098016572204553
Iter. 4: Coupled cluster CCSD energy : -8.0099378567176913
Iter. 5: Coupled cluster CCSD energy : -8.0099249601195996
Iter. 6: Coupled cluster CCSD energy : -8.0099284478947137
Iter. 7: Coupled cluster CCSD energy : -8.0099327823397477
Iter. 8: Coupled cluster CCSD energy : -8.0099335899000881
Iter. 9: Coupled cluster CCSD energy : -8.0099334707863896
Iter. 10: Coupled cluster CCSD energy : -8.0099334293940334
Iter. 11: Coupled cluster CCSD energy : -8.0099334314986166
CCSD energy converged to within 0.10D-07 is -8.009933431499
Final 2-norm of the CC vector function: 6.09224873D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9786851358
Total RSTAR energy: -8.0014234416
Total CCSD energy: -8.0099334315
+--------------------------------------------+
! 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 0.1142323464 3.1084202658
2 0.2307823569 6.2799073831
3 0.2628988325 7.1538411386
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895701085144796
@@ 1 2 -7.779151074575014
@@ 1 3 -7.747034599030594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0593 %
Double Excitation Contribution : 10.9407 %
||T1||/||T2|| : 2.8531
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 | | 0.910089 |
| 1 1 | 3 1 | 3 | | 0.199569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9422 %
Double Excitation Contribution : 8.0578 %
||T1||/||T2|| : 3.3779
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 | | 0.928555 |
| 1 1 | 3 1 | 3 | | 0.202436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8065 %
Double Excitation Contribution : 10.1935 %
||T1||/||T2|| : 2.9682
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 | | -0.230244 |
| 1 1 | 3 1 | 3 | | 0.901090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189533
Printed all double excitations greater than 0.063854
--------------------------
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 0.0985884399 2.6827279178
2 0.1995710064 5.4306033325
3 0.2619250407 7.1273429177
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911344991562736
@@ 1 2 -7.810362425091275
@@ 1 3 -7.748008390763340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4942
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 | | 0.905684 |
| 1 1 | 2 1 | 2 | | -0.321084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
||T1||/||T2|| : 7.6617
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 | | 0.273709 |
| 1 1 | 2 1 | 2 | | 0.871169 |
| 1 1 | 3 1 | 3 | | 0.302822 |
| 1 1 | 4 1 | 4 | | -0.207453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4156 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5844 %
||T1||/||T2|| : 6.1395
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 | | -0.258957 |
| 1 1 | 3 1 | 3 | | 0.896176 |
| 1 1 | 4 1 | 4 | | 0.267408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032152
*******************************************************************************
--------------------------
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 0.1512573744 4.1159225295
2 0.2567102025 6.9854399518
3 0.4212522926 11.4628579843
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858676057092921
@@ 2 2 -7.753223228964241
@@ 2 3 -7.588681138859513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 2 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 2 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9262 %
Double Excitation Contribution : 11.0738 %
||T1||/||T2|| : 2.8338
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 | | 0.936932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.188601
Printed all double excitations greater than 0.066555
*******************************************************************************
--------------------------
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 0.1410770833 3.8389027164
2 0.2524841494 6.8704431964
3 0.3849676592 10.4755028822
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868856348217270
@@ 2 2 -7.757449282092534
@@ 2 3 -7.624965772325909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 2 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 2 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
||T1||/||T2|| : 6.5307
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 | | -0.968044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
*******************************************************************************
--------------------------
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 0.1512573744 4.1159225295
2 0.2567102025 6.9854399518
3 0.4212522926 11.4628579843
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858676057092921
@@ 3 2 -7.753223228964241
@@ 3 3 -7.588681138859513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 3 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 3 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9262 %
Double Excitation Contribution : 11.0738 %
||T1||/||T2|| : 2.8338
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 | | 0.936932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.188601
Printed all double excitations greater than 0.066555
*******************************************************************************
--------------------------
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 0.1410770833 3.8389027164
2 0.2524841494 6.8704431964
3 0.3849676592 10.4755028822
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868856348217270
@@ 3 2 -7.757449282092535
@@ 3 3 -7.624965772325908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 3 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 3 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
||T1||/||T2|| : 6.5307
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 | | -0.968044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
*******************************************************************************
--------------------------
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 0.4094801493 11.1425216687
2 0.5630122204 15.3203418446
3 0.6548797837 17.8201854044
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600453282209073
@@ 4 2 -7.446921211084770
@@ 4 3 -7.355053647844043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1939 %
Double Excitation Contribution : 11.8061 %
||T1||/||T2|| : 2.7332
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 | | 0.939116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.939116
Printed all double excitations greater than 0.068720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2697 %
Double Excitation Contribution : 99.7303 %
||T1||/||T2|| : 0.0520
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 | | -0.051933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.051933
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8202 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 | -0.634682 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
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 0.4098369483 11.1522306647
2 0.5517831423 15.0147830847
3 0.6597458705 17.9525983635
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600096483159057
@@ 4 2 -7.458150289233865
@@ 4 3 -7.350187560983185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
||T1||/||T2|| : 5.9327
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 | | 0.986090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.986090
Printed all double excitations greater than 0.033243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0148 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 | 0.679588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1036 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8964 %
||T1||/||T2|| : 0.0322
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 | | -0.032188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.006438
Printed all double excitations greater than 0.199896
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0099334314986166
Iter. 1: Coupled cluster CC3 energy : -8.0099334403065043
CC3 energy converged to within 0.10D-07 is -8.009933440307
Final 2-norm of the CC vector function: 2.03418143D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9786851358
Total RSTAR energy: -8.0099334315
Total CC3 energy: -8.0099334403
+--------------------------------------------+
! 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= 0.262899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1142323653 3.1084207821
2 0.2307823585 6.2799074256
3 0.2628988415 7.1538413850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895701074980730
@@ 1 2 -7.779151081820902
@@ 1 3 -7.747034598786597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0593 %
Double Excitation Contribution : 10.9407 %
||T1||/||T2|| : 2.8531
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 | | 0.910089 |
| 1 1 | 3 1 | 3 | | 0.199569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9422 %
Double Excitation Contribution : 8.0578 %
||T1||/||T2|| : 3.3779
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 | | 0.928555 |
| 1 1 | 3 1 | 3 | | 0.202437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8065 %
Double Excitation Contribution : 10.1935 %
||T1||/||T2|| : 2.9682
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 | | -0.230244 |
| 1 1 | 3 1 | 3 | | 0.901090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189533
Printed all double excitations greater than 0.063854
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= 0.262899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114232 3.108421
2 0.230782 6.279907
3 0.262899 7.153841
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 -7.747034598786598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0593 %
Double Excitation Contribution : 10.9407 %
||T1||/||T2|| : 2.8531
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 | | 0.910089 |
| 1 1 | 3 1 | 3 | | 0.199569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9422 %
Double Excitation Contribution : 8.0578 %
||T1||/||T2|| : 3.3779
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 | | 0.928555 |
| 1 1 | 3 1 | 3 | | 0.202437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8065 %
Double Excitation Contribution : 10.1935 %
||T1||/||T2|| : 2.9682
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 | | -0.230244 |
| 1 1 | 3 1 | 3 | | 0.901090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.151122 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.178554 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.148386 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.129038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189533
Printed all double excitations greater than 0.063854
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= 0.230782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114232 3.108421
2 0.230782 6.279907
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 -7.779151081820903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0593 %
Double Excitation Contribution : 10.9407 %
||T1||/||T2|| : 2.8531
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 | | 0.910089 |
| 1 1 | 3 1 | 3 | | 0.199569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9422 %
Double Excitation Contribution : 8.0578 %
||T1||/||T2|| : 3.3779
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 | | 0.928555 |
| 1 1 | 3 1 | 3 | | 0.202437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107176 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.182096 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067471 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.109355 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.112514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056773
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114232 3.108421
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 -7.895701074980730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0593 %
Double Excitation Contribution : 10.9407 %
||T1||/||T2|| : 2.8531
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 | | 0.910089 |
| 1 1 | 3 1 | 3 | | 0.199569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.143312 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.204790 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.154110 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.123635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066153
--------------------------
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= 0.261925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985884448 2.6827280489
2 0.1995710243 5.4306038188
3 0.2619250526 7.1273432402
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911344995549869
@@ 1 2 -7.810362416030321
@@ 1 3 -7.748008387717634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4942
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 | | 0.905684 |
| 1 1 | 2 1 | 2 | | -0.321084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
||T1||/||T2|| : 7.6617
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 | | 0.273709 |
| 1 1 | 2 1 | 2 | | 0.871169 |
| 1 1 | 3 1 | 3 | | 0.302822 |
| 1 1 | 4 1 | 4 | | -0.207453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4156 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5844 %
||T1||/||T2|| : 6.1395
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 | | -0.258957 |
| 1 1 | 3 1 | 3 | | 0.896176 |
| 1 1 | 4 1 | 4 | | 0.267408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032152
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= 0.261925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098588 2.682728
2 0.199571 5.430604
3 0.261925 7.127343
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 -7.748008387717634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4942
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 | | 0.905684 |
| 1 1 | 2 1 | 2 | | -0.321084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
||T1||/||T2|| : 7.6617
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 | | 0.273709 |
| 1 1 | 2 1 | 2 | | 0.871169 |
| 1 1 | 3 1 | 3 | | 0.302822 |
| 1 1 | 4 1 | 4 | | -0.207453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4156 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5844 %
||T1||/||T2|| : 6.1395
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 | | -0.258957 |
| 1 1 | 3 1 | 3 | | 0.896176 |
| 1 1 | 4 1 | 4 | | 0.267408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043660 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063994 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033547 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089871 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074423 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.063087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032152
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= 0.199571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098588 2.682728
2 0.199571 5.430604
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 -7.810362416030321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4942
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 | | 0.905684 |
| 1 1 | 2 1 | 2 | | -0.321084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6750 %
||T1||/||T2|| : 7.6617
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 | | 0.273709 |
| 1 1 | 2 1 | 2 | | 0.871169 |
| 1 1 | 3 1 | 3 | | 0.302822 |
| 1 1 | 4 1 | 4 | | -0.207453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.092025 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025925 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037833 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.027504 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037661 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.051043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025884
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098588 2.682728
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 -7.911344995549869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
||T1||/||T2|| : 8.4942
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 | | 0.905684 |
| 1 1 | 2 1 | 2 | | -0.321084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064975 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.062300 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
*******************************************************************************
--------------------------
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= 0.421252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512573845 4.1159228055
2 0.2567102128 6.9854402323
3 0.4212523034 11.4628582761
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858676055758457
@@ 2 2 -7.753223227464128
@@ 2 3 -7.588681136945148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 2 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 2 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9262 %
Double Excitation Contribution : 11.0738 %
||T1||/||T2|| : 2.8338
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 | | 0.936932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.188601
Printed all double excitations greater than 0.066555
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= 0.421252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151257 4.115923
2 0.256710 6.985440
3 0.421252 11.462858
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 -7.588681136945148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 2 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 2 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9262 %
Double Excitation Contribution : 11.0738 %
||T1||/||T2|| : 2.8338
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 | | 0.936932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.188601
Printed all double excitations greater than 0.066555
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= 0.256710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151257 4.115923
2 0.256710 6.985440
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 -7.753223227464127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 2 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 2 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151257 4.115923
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 -7.858676055758457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 2 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
*******************************************************************************
--------------------------
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= 0.384968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410770950 3.8389030358
2 0.2524841611 6.8704435158
3 0.3849676723 10.4755032400
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868856345288830
@@ 2 2 -7.757449279163675
@@ 2 3 -7.624965767983179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 2 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 2 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
||T1||/||T2|| : 6.5307
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 | | -0.968044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
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= 0.384968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141077 3.838903
2 0.252484 6.870444
3 0.384968 10.475503
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 -7.624965767983178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 2 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 2 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
||T1||/||T2|| : 6.5307
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 | | -0.968044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
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= 0.252484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141077 3.838903
2 0.252484 6.870444
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 -7.757449279163675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 2 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 2 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141077 3.838903
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 -7.868856345288830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 2 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
*******************************************************************************
--------------------------
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= 0.421252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512573845 4.1159228055
2 0.2567102128 6.9854402323
3 0.4212523034 11.4628582761
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858676055758457
@@ 3 2 -7.753223227464129
@@ 3 3 -7.588681136945148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 3 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 3 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9262 %
Double Excitation Contribution : 11.0738 %
||T1||/||T2|| : 2.8338
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 | | 0.936932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.188601
Printed all double excitations greater than 0.066555
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= 0.421252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151257 4.115923
2 0.256710 6.985440
3 0.421252 11.462858
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 -7.588681136945148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 3 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 3 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9262 %
Double Excitation Contribution : 11.0738 %
||T1||/||T2|| : 2.8338
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 | | 0.936932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.139145 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.176444 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.184595 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.142050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.188601
Printed all double excitations greater than 0.066555
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= 0.256710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151257 4.115923
2 0.256710 6.985440
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 -7.753223227464129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 3 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1681 %
Double Excitation Contribution : 10.8319 %
||T1||/||T2|| : 2.8692
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 | | 0.349512 |
| 3 1 | 2 1 | 2 | | 0.874500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076993 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.144255 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.169731 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.166009 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.125616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188858
Printed all double excitations greater than 0.065824
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151257 4.115923
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 -7.858676055758457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5436 %
Double Excitation Contribution : 11.4564 %
||T1||/||T2|| : 2.7801
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 | | 0.877594 |
| 3 1 | 2 1 | 2 | | -0.332783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.144250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.183427 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.148280 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.128124 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069778 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.188195
Printed all double excitations greater than 0.067695
*******************************************************************************
--------------------------
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= 0.384968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410770950 3.8389030358
2 0.2524841611 6.8704435158
3 0.3849676723 10.4755032400
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868856345288830
@@ 3 2 -7.757449279163676
@@ 3 3 -7.624965767983179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 3 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 3 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
||T1||/||T2|| : 6.5307
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 | | -0.968044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
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= 0.384968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141077 3.838903
2 0.252484 6.870444
3 0.384968 10.475503
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 -7.624965767983178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 3 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 3 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2910 %
||T1||/||T2|| : 6.5307
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 | | -0.968044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031059 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.072408 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.080524 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.064311 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
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= 0.252484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141077 3.838903
2 0.252484 6.870444
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 -7.757449279163676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 3 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5987 %
||T1||/||T2|| : 6.1221
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 | | 0.415358 |
| 3 1 | 2 1 | 2 | | 0.882544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032332 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045191 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.067117 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.084726 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.070579 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141077 3.838903
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 -7.868856345288830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7073 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2927 %
||T1||/||T2|| : 6.5281
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 | | 0.890723 |
| 3 1 | 2 1 | 2 | | -0.396385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.064038 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.083361 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.065595 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060328 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031780 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030284
*******************************************************************************
--------------------------
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= 0.654880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4094801594 11.1425219442
2 0.5630122294 15.3203420888
3 0.6548797925 17.8201856440
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600453280890024
@@ 4 2 -7.446921210916313
@@ 4 3 -7.355053647844038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1939 %
Double Excitation Contribution : 11.8061 %
||T1||/||T2|| : 2.7332
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 | | 0.939116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.939116
Printed all double excitations greater than 0.068720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2697 %
Double Excitation Contribution : 99.7303 %
||T1||/||T2|| : 0.0520
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 | | -0.051933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.051933
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8202 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 | -0.634682 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
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= 0.654880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409480 11.142522
2 0.563012 15.320342
3 0.654880 17.820186
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 -7.355053647844038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1939 %
Double Excitation Contribution : 11.8061 %
||T1||/||T2|| : 2.7332
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 | | 0.939116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.939116
Printed all double excitations greater than 0.068720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2697 %
Double Excitation Contribution : 99.7303 %
||T1||/||T2|| : 0.0520
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 | | -0.051933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.051933
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8202 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 | -0.634682 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.291559 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.634684 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.291556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
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= 0.563012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409480 11.142522
2 0.563012 15.320342
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 -7.446921210916313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1939 %
Double Excitation Contribution : 11.8061 %
||T1||/||T2|| : 2.7332
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 | | 0.939116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.939116
Printed all double excitations greater than 0.068720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2697 %
Double Excitation Contribution : 99.7303 %
||T1||/||T2|| : 0.0520
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 | | -0.051933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.670468 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.392479 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266562 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.392479 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.051933
Printed all double excitations greater than 0.199730
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409480 11.142522
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 -7.600453280890024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1939 %
Double Excitation Contribution : 11.8061 %
||T1||/||T2|| : 2.7332
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 | | 0.939116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.145449 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.180862 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.162674 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.131536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.939116
Printed all double excitations greater than 0.068720
*******************************************************************************
--------------------------
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= 0.659746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4098369616 11.1522310249
2 0.5517831511 15.0147833244
3 0.6597458793 17.9525986039
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600096478729137
@@ 4 2 -7.458150289233863
@@ 4 3 -7.350187560959017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
||T1||/||T2|| : 5.9327
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 | | 0.986090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0148 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 | 0.679588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1036 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8964 %
||T1||/||T2|| : 0.0322
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 | | -0.032188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.006438
Printed all double excitations greater than 0.199896
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= 0.659746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409837 11.152231
2 0.551783 15.014783
3 0.659746 17.952599
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 -7.350187560959017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
||T1||/||T2|| : 5.9327
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 | | 0.986090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0148 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 | 0.679588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1036 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8964 %
||T1||/||T2|| : 0.0322
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 | | -0.032188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.632708 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.289221 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.632737 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.289158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.006438
Printed all double excitations greater than 0.199896
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= 0.551783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409837 11.152231
2 0.551783 15.014783
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 -7.458150289233863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
||T1||/||T2|| : 5.9327
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 | | 0.986090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0148 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 | 0.679588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.397717 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283134 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.397714 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
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= 0.409837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409837 11.152231
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 -7.600096478729137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution (+/-): 0.0000 % / 2.7627 %
||T1||/||T2|| : 5.9327
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 | | 0.986090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.077272 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.095495 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.084955 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.068945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033243
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9786851358
Total MP2 energy: -8.0012121194
Total CC2 energy: -8.0014234416
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1243492 | 3.38371 | 27291.493 | 95.36 |
| ^1A1 | 2 | 0.2407098 | 6.55005 | 52829.703 | 97.17 |
| ^1A1 | 3 | 0.2706886 | 7.36581 | 59409.277 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1013324 | 2.75740 | 22239.895 | 99.48 |
| ^3A1 | 2 | 0.2022373 | 5.50316 | 44385.958 | 99.32 |
| ^3A1 | 3 | 0.2685416 | 7.30739 | 58938.060 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1615485 | 4.39596 | 35455.788 | 94.66 |
| ^1B1 | 2 | 0.2666767 | 7.25664 | 58528.770 | 95.20 |
| ^1B1 | 3 | 0.4337896 | 11.80401 | 95205.805 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1485541 | 4.04236 | 32603.861 | 99.29 |
| ^3B1 | 2 | 0.2610305 | 7.10300 | 57289.581 | 99.05 |
| ^3B1 | 3 | 0.3923956 | 10.67763 | 86120.888 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1615485 | 4.39596 | 35455.788 | 94.66 |
| ^1B2 | 2 | 0.2666767 | 7.25664 | 58528.770 | 95.20 |
| ^1B2 | 3 | 0.4337896 | 11.80401 | 95205.805 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1485541 | 4.04236 | 32603.861 | 99.29 |
| ^3B2 | 2 | 0.2610305 | 7.10300 | 57289.581 | 99.05 |
| ^3B2 | 3 | 0.3923956 | 10.67763 | 86120.888 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4212495 | 11.46278 | 92453.569 | 94.37 |
| ^1A2 | 2 | 0.6533827 | 17.77945 | 143400.930 | 0.34 |
| ^1A2 | 3 | 0.7845760 | 21.34940 | 172194.521 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4219493 | 11.48183 | 92607.174 | 99.21 |
| ^3A2 | 2 | 0.6524840 | 17.75499 | 143203.678 | 0.00 |
| ^3A2 | 3 | 0.7845772 | 21.34943 | 172194.796 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8770742497
2 ^1A1 -7.7607136010
3 ^1A1 -7.7307348561
1 ^3A1 -7.9000910236
2 ^3A1 -7.7991861354
3 ^3A1 -7.7328818782
1 ^1B1 -7.8398749836
2 ^1B1 -7.7347467427
3 ^1B1 -7.5676338727
1 ^3B1 -7.8528693185
2 ^3B1 -7.7403929034
3 ^3B1 -7.6090277987
1 ^1B2 -7.8398749836
2 ^1B2 -7.7347467427
3 ^1B2 -7.5676338727
1 ^3B2 -7.8528693185
2 ^3B2 -7.7403929034
3 ^3B2 -7.6090277987
1 ^1A2 -7.5801739823
2 ^1A2 -7.3480407213
3 ^1A2 -7.2168474695
1 ^3A2 -7.5794741046
2 ^3A2 -7.3489394713
3 ^3A2 -7.2168462127
Total SCF energy: -7.9786851358
Total RSTAR energy: -8.0014234416
Total CCSD energy: -8.0099334315
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1142323 | 3.10842 | 25071.102 | 89.06 |
| ^1A1 | 2 | 0.2307824 | 6.27991 | 50650.872 | 91.94 |
| ^1A1 | 3 | 0.2628988 | 7.15384 | 57699.624 | 89.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0985884 | 2.68273 | 21637.661 | 98.63 |
| ^3A1 | 2 | 0.1995710 | 5.43060 | 43800.773 | 98.33 |
| ^3A1 | 3 | 0.2619250 | 7.12734 | 57485.901 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1512574 | 4.11592 | 33197.156 | 88.54 |
| ^1B1 | 2 | 0.2567102 | 6.98544 | 56341.377 | 89.17 |
| ^1B1 | 3 | 0.4212523 | 11.46286 | 92454.191 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1410771 | 3.83890 | 30962.841 | 97.71 |
| ^3B1 | 2 | 0.2524841 | 6.87044 | 55413.865 | 97.40 |
| ^3B1 | 3 | 0.3849677 | 10.47550 | 84490.634 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1512574 | 4.11592 | 33197.156 | 88.54 |
| ^1B2 | 2 | 0.2567102 | 6.98544 | 56341.377 | 89.17 |
| ^1B2 | 3 | 0.4212523 | 11.46286 | 92454.191 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1410771 | 3.83890 | 30962.841 | 97.71 |
| ^3B2 | 2 | 0.2524841 | 6.87044 | 55413.865 | 97.40 |
| ^3B2 | 3 | 0.3849677 | 10.47550 | 84490.634 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4094801 | 11.14252 | 89870.504 | 88.19 |
| ^1A2 | 2 | 0.5630122 | 15.32034 | 123566.898 | 0.27 |
| ^1A2 | 3 | 0.6548798 | 17.82019 | 143729.498 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4098369 | 11.15223 | 89948.812 | 97.24 |
| ^3A2 | 2 | 0.5517831 | 15.01478 | 121102.401 | 0.00 |
| ^3A2 | 3 | 0.6597459 | 17.95260 | 144797.480 | 0.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8957010851
2 ^1A1 -7.7791510746
3 ^1A1 -7.7470345990
1 ^3A1 -7.9113449916
2 ^3A1 -7.8103624251
3 ^3A1 -7.7480083908
1 ^1B1 -7.8586760571
2 ^1B1 -7.7532232290
3 ^1B1 -7.5886811389
1 ^3B1 -7.8688563482
2 ^3B1 -7.7574492821
3 ^3B1 -7.6249657723
1 ^1B2 -7.8586760571
2 ^1B2 -7.7532232290
3 ^1B2 -7.5886811389
1 ^3B2 -7.8688563482
2 ^3B2 -7.7574492821
3 ^3B2 -7.6249657723
1 ^1A2 -7.6004532822
2 ^1A2 -7.4469212111
3 ^1A2 -7.3550536478
1 ^3A2 -7.6000964832
2 ^3A2 -7.4581502892
3 ^3A2 -7.3501875610
Total SCF energy: -7.9786851358
Total RSTAR energy: -8.0099334315
Total CC3 energy: -8.0099334403
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1142324 | 3.10842 | 25071.106 | 89.06 |
| ^1A1 | 2 | 0.2307824 | 6.27991 | 50650.873 | 91.94 |
| ^1A1 | 3 | 0.2628988 | 7.15384 | 57699.626 | 89.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0985884 | 2.68273 | 21637.662 | 98.63 |
| ^3A1 | 2 | 0.1995710 | 5.43060 | 43800.777 | 98.33 |
| ^3A1 | 3 | 0.2619251 | 7.12734 | 57485.904 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1512574 | 4.11592 | 33197.158 | 88.54 |
| ^1B1 | 2 | 0.2567102 | 6.98544 | 56341.379 | 89.17 |
| ^1B1 | 3 | 0.4212523 | 11.46286 | 92454.193 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1410771 | 3.83890 | 30962.843 | 97.71 |
| ^3B1 | 2 | 0.2524842 | 6.87044 | 55413.868 | 97.40 |
| ^3B1 | 3 | 0.3849677 | 10.47550 | 84490.637 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1512574 | 4.11592 | 33197.158 | 88.54 |
| ^1B2 | 2 | 0.2567102 | 6.98544 | 56341.379 | 89.17 |
| ^1B2 | 3 | 0.4212523 | 11.46286 | 92454.193 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1410771 | 3.83890 | 30962.843 | 97.71 |
| ^3B2 | 2 | 0.2524842 | 6.87044 | 55413.868 | 97.40 |
| ^3B2 | 3 | 0.3849677 | 10.47550 | 84490.637 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4094802 | 11.14252 | 89870.506 | 88.19 |
| ^1A2 | 2 | 0.5630122 | 15.32034 | 123566.900 | 0.27 |
| ^1A2 | 3 | 0.6548798 | 17.82019 | 143729.500 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4098370 | 11.15223 | 89948.815 | 97.24 |
| ^3A2 | 2 | 0.5517832 | 15.01478 | 121102.403 | 0.00 |
| ^3A2 | 3 | 0.6597459 | 17.95260 | 144797.482 | 0.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8957010750
2 ^1A1 -7.7791510818
3 ^1A1 -7.7470345988
1 ^3A1 -7.9113449955
2 ^3A1 -7.8103624160
3 ^3A1 -7.7480083877
1 ^1B1 -7.8586760558
2 ^1B1 -7.7532232275
3 ^1B1 -7.5886811369
1 ^3B1 -7.8688563453
2 ^3B1 -7.7574492792
3 ^3B1 -7.6249657680
1 ^1B2 -7.8586760558
2 ^1B2 -7.7532232275
3 ^1B2 -7.5886811369
1 ^3B2 -7.8688563453
2 ^3B2 -7.7574492792
3 ^3B2 -7.6249657680
1 ^1A2 -7.6004532809
2 ^1A2 -7.4469212109
3 ^1A2 -7.3550536478
1 ^3A2 -7.6000964787
2 ^3A2 -7.4581502892
3 ^3A2 -7.3501875610
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 116.058 16.441
Date and time (Linux) : Wed Oct 9 17:22:18 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.49 seconds
Date and time (Linux) : Wed Oct 9 17:22:18 2019
Host name : nazare064.cluster
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