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BSE-PES/Data/diatomics/LIH/TZ-FC/lih_lih-13.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:25:06 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 -0.16328518 Isotope 1
1 : 0.00000000 0.00000000 1.13671482 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.1632851768
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.417044 0.000000 1.000000 0.000000
IC 0.417044 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1211811.11 MHz ( 40.421667 cm-1)
@ Nuclear repulsion energy : 2.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.64685929 1.64415222 5.48430147
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.07 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
-2.584574 -0.495387 -0.153253 -0.070786
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 17:25:06 2019
Host name : nazare076.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 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** 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 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.52973941049 1.32D+00 -7.53D+00 2 0 0 0
Virial theorem: -V/T = 1.825661
@ MULPOP Li 0.42; H -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.59498908905 2.50D-01 -6.52D-02 2 0 0 0
Virial theorem: -V/T = 1.873334
@ MULPOP Li -0.25; H 0.25;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.60319697424 7.31D-02 -8.21D-03 2 0 0 0
Virial theorem: -V/T = 1.878317
@ MULPOP Li -0.38; H 0.38;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.60532902335 3.11D-02 -2.13D-03 2 0 0 0
Virial theorem: -V/T = 1.879802
@ MULPOP Li -0.35; H 0.35;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.60599925307 7.52D-03 -6.70D-04 2 0 0 0
Virial theorem: -V/T = 1.880375
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 6 -7.60605148054 1.35D-03 -5.22D-05 2 0 0 0
Virial theorem: -V/T = 1.880437
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 7 -7.60605302611 1.41D-04 -1.55D-06 2 0 0 0
Virial theorem: -V/T = 1.880461
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 8 -7.60605303337 1.92D-05 -7.26D-09 2 0 0 0
Virial theorem: -V/T = 1.880460
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 9 -7.60605303346 1.88D-06 -8.67D-11 2 0 0 0
Virial theorem: -V/T = 1.880461
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 10 -7.60605303346 4.77D-07 -1.33D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.606053033457 4.77D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.55746674 -0.29888142 0.00426303 0.06234851 0.10435986
0.21181329 0.23538243 0.23747591 0.37413872 0.56919703
0.64938799 0.73077263 0.74779232 0.78575691 1.07888953
1.28998486 1.88496803 2.10312932 2.36431554 3.67813279
4.62734683 4.85742536
2 B1 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697
0.75032505 0.76650344 0.92608788 1.77855311 3.68954980
4.63174399
3 B2 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697
0.75032505 0.76650344 0.92608788 1.77855311 3.68954980
4.63174399
4 A2 0.23538243 0.73077263 0.78575691 3.67813279
E(LUMO) : 0.00426303 au (symmetry 1)
- E(HOMO) : -0.29888142 au (symmetry 1)
------------------------------------------
gap : 0.30314445 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.201 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.606053033457
@ Nuclear repulsion: 2.307692307692
@ Electronic energy: -9.913745341150
@ Final gradient norm: 0.000000477422
Date and time (Linux) : Wed Oct 9 17:25:06 2019
Host name : nazare076.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 1.0213 0.0694 -0.0698 0.0289 0.2212 0.0161 -0.0000
2 Li :s 0.1863 1.9282 -0.2087 0.2391 1.8660 0.0877 -0.0000
3 Li :s -0.0600 -0.4422 0.3567 3.7318 -0.1550 1.8014 -0.0000
4 Li :s -0.0944 -0.9063 1.3042 -1.0308 -3.5428 0.4169 0.0000
5 Li :pz 0.0150 1.5844 -0.2381 0.8319 -2.0205 0.1266 0.0000
6 Li :pz -0.0048 -0.6753 0.1078 1.3730 0.4203 -0.1994 -0.0000
7 Li :pz -0.0061 -0.6162 -0.4379 -1.8107 1.1477 0.2665 -0.0000
8 Li :dxx -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 0.1252
9 Li :dyy -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 -0.1252
10 Li :dzz -0.0020 0.0154 0.0069 0.0773 0.0242 0.0479 -0.0000
11 Li :dxx -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 -0.5840
12 Li :dyy -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 0.5840
13 Li :dzz -0.0039 -0.0265 -0.0399 0.2202 0.5729 0.7163 -0.0000
14 Li :fxxz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 0.0257
15 Li :fyyz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 -0.0257
16 Li :fzzz 0.0004 -0.0022 0.0060 0.0918 0.0594 0.1709 -0.0000
17 H :s 0.2151 0.9519 -0.1702 0.0668 -0.1054 0.3374 0.0000
18 H :s -0.1073 -0.2460 -0.0253 0.5620 0.8271 0.6518 -0.0000
19 H :s -0.1028 -0.3844 -0.4005 -4.2864 -0.4676 -4.0277 0.0000
20 H :pz -0.0164 -0.0107 0.0076 0.0030 -0.0105 -0.0042 0.0000
21 H :pz 0.0059 -0.0255 0.0293 -0.1063 -0.2079 -0.1673 0.0000
22 H :dxx -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 -0.0061
23 H :dyy -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 0.0061
24 H :dzz 0.0023 0.0106 -0.0051 -0.0102 0.0096 0.0178 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0733 -0.4839 0.1310 -0.1500 0.0000
2 Li :s -0.5827 -1.5100 0.3628 -0.9153 0.0000
3 Li :s 13.2366 2.3382 -22.8773 5.1994 -0.0000
4 Li :s -0.3195 3.1493 0.0174 0.2215 -0.0000
5 Li :pz -0.0814 2.9186 -4.7300 4.2805 0.0000
6 Li :pz 4.6998 -1.3425 -2.3378 -0.6792 -0.0000
7 Li :pz -1.1205 -1.2302 2.4744 -2.0228 -0.0000
8 Li :dxx 0.3523 -0.2761 -0.8943 -0.6592 0.6291
9 Li :dyy 0.3523 -0.2761 -0.8943 -0.6592 -0.6291
10 Li :dzz 0.2376 0.0323 -0.4450 0.3518 -0.0000
11 Li :dxx -0.6859 -0.9619 1.2714 0.0144 -0.4034
12 Li :dyy -0.6859 -0.9619 1.2714 0.0144 0.4034
13 Li :dzz 0.7163 -1.2439 -0.7451 -0.4690 -0.0000
14 Li :fxxz 0.2666 -0.1873 -0.7300 -0.1707 -0.2546
15 Li :fyyz 0.2666 -0.1873 -0.7300 -0.1707 0.2546
16 Li :fzzz 0.3120 -0.1901 -0.7447 -0.2286 -0.0000
17 H :s -0.9042 0.4159 0.5292 0.0971 0.0000
18 H :s 2.0881 -2.1970 -4.0568 -0.2214 -0.0000
19 H :s -14.5854 1.8044 27.9951 -3.0407 0.0000
20 H :pz 0.0319 0.0292 -0.0387 0.0092 -0.0000
21 H :pz -0.2621 0.5032 0.5842 0.3294 0.0000
22 H :dxx -0.0391 0.0354 0.0580 -0.0505 0.0006
23 H :dyy -0.0391 0.0354 0.0580 -0.0505 -0.0006
24 H :dzz -0.0469 -0.0184 0.0721 -0.0773 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000
2 Li :px -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 0.0000
3 Li :px 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000
4 Li :dxz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000
5 Li :dxz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000
6 Li :fxxx 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041
7 Li :fxyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124
8 Li :fxzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000
9 H :px 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000
10 H :px -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 0.0000
11 H :dxz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000
Orbital 8 9 10
1 Li :px -5.3468 13.5867 3.4835
2 Li :px 1.2689 -7.1559 -1.3757
3 Li :px 2.4888 -5.1968 -1.4627
4 Li :dxz 0.1770 2.0286 0.0060
5 Li :dxz -0.0632 -0.5943 -0.0577
6 Li :fxxx 0.4233 -0.3095 -0.1558
7 Li :fxyy 0.4233 -0.3095 -0.1558
8 Li :fxzz 0.4720 0.1823 -0.2649
9 H :px 0.0114 0.0850 -0.5912
10 H :px -0.1188 -3.2652 0.1668
11 H :dxz -0.0228 0.1130 1.0265
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000
2 Li :py -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 -0.0000
3 Li :py 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000
4 Li :dyz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000
5 Li :dyz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000
6 Li :fxxy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124
7 Li :fyyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041
8 Li :fyzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000
9 H :py 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000
10 H :py -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 -0.0000
11 H :dyz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000
Orbital 8 9 10
1 Li :py -5.3468 13.5867 3.4835
2 Li :py 1.2689 -7.1559 -1.3757
3 Li :py 2.4888 -5.1968 -1.4627
4 Li :dyz 0.1770 2.0286 0.0060
5 Li :dyz -0.0632 -0.5943 -0.0577
6 Li :fxxy 0.4233 -0.3095 -0.1558
7 Li :fyyy 0.4233 -0.3095 -0.1558
8 Li :fyzz 0.4720 0.1823 -0.2649
9 H :py 0.0114 0.0850 -0.5912
10 H :py -0.1188 -3.2652 0.1668
11 H :dyz -0.0228 0.1130 1.0265
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2505 -1.2582 -0.7434 -0.3811
2 Li :dxy 1.1680 0.8068 0.4175 0.1827
3 Li :fxyz -0.0514 0.5091 -0.8662 -0.2057
4 H :dxy 0.0123 -0.0012 0.0329 1.0662
Total CPU time used in SIRIUS : 0.27 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:25:06 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5575
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 : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster MP2 energy : -7.6354414781887110
Iter. 1: Coupled cluster CC2 energy : -7.6354397937369551
Iter. 2: Coupled cluster CC2 energy : -7.6355049888049562
Iter. 3: Coupled cluster CC2 energy : -7.6355082973514845
Iter. 4: Coupled cluster CC2 energy : -7.6355070811978640
Iter. 5: Coupled cluster CC2 energy : -7.6355078500837195
Iter. 6: Coupled cluster CC2 energy : -7.6355078392185556
Iter. 7: Coupled cluster CC2 energy : -7.6355078169811437
Iter. 8: Coupled cluster CC2 energy : -7.6355078172373085
CC2 energy converged to within 0.10D-07 is -7.635507817237
Final 2-norm of the CC vector function: 2.93072317D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6060530335
Total MP2 energy: -7.6354414782
Total CC2 energy: -7.6355078172
+--------------------------------------------+
! 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: 417
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 0.1141689859 3.1066961403
2 0.2282473122 6.2109253078
3 0.2405606289 6.5459876988
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.521338831333719
@@ 1 2 -7.407260505013325
@@ 1 3 -7.394947188336715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8758 %
Double Excitation Contribution : 3.1242 %
||T1||/||T2|| : 5.5685
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 | | 0.864203 |
| 1 1 | 2 1 | 2 | | -0.224696 |
| 1 1 | 3 1 | 3 | | 0.377880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067433 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084265 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.067135 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059348 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.036177 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.051051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7683 %
Double Excitation Contribution : 4.2317 %
||T1||/||T2|| : 4.7572
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 | | 0.919115 |
| 1 1 | 3 1 | 3 | | 0.260683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.057375 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.098783 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.051870 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.060798 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.102727 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.048439 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.053385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6348 %
Double Excitation Contribution : 4.3652 %
||T1||/||T2|| : 4.6806
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 | | -0.436095 |
| 1 1 | 3 1 | 3 | | 0.832394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.055100 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046912 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084529 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.049717 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.077640 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064116 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072023 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.055312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041786
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.0919003767 2.5007364606
2 0.2025352340 5.5112640695
3 0.2405229938 6.5449635943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.543607440493798
@@ 1 2 -7.432972583197371
@@ 1 3 -7.394984823486909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5711 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4289 %
||T1||/||T2|| : 15.2374
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 | | 0.818543 |
| 1 1 | 2 1 | 2 | | -0.360963 |
| 1 1 | 3 1 | 3 | | 0.311481 |
| 1 1 | 6 1 | 6 | | 0.205461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021949 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025891 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026019 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016876 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2255 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7745 %
||T1||/||T2|| : 11.3185
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 | | 0.313230 |
| 1 1 | 2 1 | 2 | | 0.770612 |
| 1 1 | 3 1 | 3 | | 0.369583 |
| 1 1 | 6 1 | 6 | | -0.345054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049278 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018609 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022698 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022750 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029116 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.018538 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0582 %
||T1||/||T2|| : 9.6694
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 | | -0.455347 |
| 1 1 | 3 1 | 3 | | 0.836106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040825 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028021 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024994 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031277 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040866 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032326 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035478 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.020704 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020574
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620916401 4.4107378967
2 0.2496712447 6.7939001656
3 0.3319707848 9.0333845712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.473416177110749
@@ 2 2 -7.385836572539894
@@ 2 3 -7.303537032454741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6063 %
Double Excitation Contribution : 4.3937 %
||T1||/||T2|| : 4.6647
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 | | 0.779942 |
| 2 1 | 2 1 | 2 | | -0.562557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076696 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068665 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.070255 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.053241 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050902 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044775 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4463 %
Double Excitation Contribution : 4.5537 %
||T1||/||T2|| : 4.5782
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 | | 0.579600 |
| 2 1 | 2 1 | 2 | | 0.750017 |
| 2 1 | 4 1 | 4 | | 0.228340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063770 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079740 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046308 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069459 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061818 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065213 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061288 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062196 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.053568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8358 %
Double Excitation Contribution : 4.1642 %
||T1||/||T2|| : 4.7973
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 | | 0.967574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.066116 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087365 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065870 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099570 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.052601 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.062703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1315577167 3.5798675761
2 0.2390347534 6.5044665156
3 0.3154533097 8.5839212097
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.503950100492904
@@ 2 2 -7.396473063788906
@@ 2 3 -7.320054507569926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5404 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4596 %
||T1||/||T2|| : 14.7175
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 | | 0.657446 |
| 2 1 | 2 1 | 2 | | -0.654255 |
| 2 1 | 3 1 | 3 | | -0.254685 |
| 2 1 | 4 1 | 4 | | -0.242815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019841 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025025 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019425 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025125 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014232 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018633 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.015810 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013818 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016402 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.014803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8760 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1240 %
||T1||/||T2|| : 9.3791
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 | | 0.739166 |
| 2 1 | 2 1 | 2 | | 0.587014 |
| 2 1 | 4 1 | 4 | | 0.250104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037776 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044525 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033218 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043274 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022508 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027479 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023080 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027007 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8001 %
||T1||/||T2|| : 11.1350
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 | | -0.328311 |
| 2 1 | 3 1 | 3 | | 0.928001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019369 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019610 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.035086 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036637 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030186 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032899 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.019371 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.027153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017889
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1620916401 4.4107378967
2 0.2496712447 6.7939001656
3 0.3319707848 9.0333845712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.473416177110750
@@ 3 2 -7.385836572539891
@@ 3 3 -7.303537032454743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6063 %
Double Excitation Contribution : 4.3937 %
||T1||/||T2|| : 4.6647
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 | | 0.779942 |
| 3 1 | 2 1 | 2 | | -0.562557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076696 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068665 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.070255 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.053241 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050902 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044775 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4463 %
Double Excitation Contribution : 4.5537 %
||T1||/||T2|| : 4.5782
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 | | 0.579600 |
| 3 1 | 2 1 | 2 | | 0.750017 |
| 3 1 | 4 1 | 4 | | 0.228340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063770 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079740 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046308 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069459 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061818 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065213 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061288 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062196 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.053568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8358 %
Double Excitation Contribution : 4.1642 %
||T1||/||T2|| : 4.7973
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 | | 0.967574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.066116 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087365 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065870 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099570 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.052601 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.062703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1315577167 3.5798675761
2 0.2390347534 6.5044665156
3 0.3154533097 8.5839212097
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.503950100492903
@@ 3 2 -7.396473063788902
@@ 3 3 -7.320054507569927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5404 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4596 %
||T1||/||T2|| : 14.7175
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 | | 0.657446 |
| 3 1 | 2 1 | 2 | | -0.654255 |
| 3 1 | 3 1 | 3 | | -0.254685 |
| 3 1 | 4 1 | 4 | | -0.242815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019841 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025025 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019425 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025125 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014232 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018633 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.015810 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013818 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016402 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.014803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8760 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1240 %
||T1||/||T2|| : 9.3791
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 | | 0.739166 |
| 3 1 | 2 1 | 2 | | 0.587014 |
| 3 1 | 4 1 | 4 | | 0.250104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037776 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044525 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033218 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043274 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022508 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027479 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023080 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027007 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1999 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8001 %
||T1||/||T2|| : 11.1350
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 | | -0.328311 |
| 3 1 | 3 1 | 3 | | 0.928001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019369 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019610 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.035086 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036637 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030186 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032899 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.019371 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.027153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017889
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 5
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 0.3251204172 8.8469765874
2 0.6713228229 18.2676232619
3 0.7450611368 20.2741448522
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.310387400021236
@@ 4 2 -6.964184994371578
@@ 4 3 -6.890446680479640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2392 %
Double Excitation Contribution : 4.7608 %
||T1||/||T2|| : 4.4727
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 | | 0.972020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.084971 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091741 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084498 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084067 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.049988 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.063551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0764 %
Double Excitation Contribution : 99.9236 %
||T1||/||T2|| : 0.0276
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 | | 0.026937 |
| 4 1 | 3 1 | 3 | | 0.006042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005527
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9791 %
Double Excitation Contribution : 29.0209 %
||T1||/||T2|| : 1.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.695191 |
| 4 1 | 3 1 | 3 | | 0.467263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.333073 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.333057 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.137060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.168498
Printed all double excitations greater than 0.107742
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.214
Start vector guessed from diagonal
... selected element no.215
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3255887395 8.8597202843
2 0.6710597320 18.2604641953
3 0.7467758970 20.3208058526
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.309919077760386
@@ 4 2 -6.964448085238259
@@ 4 3 -6.888731920213816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8058 %
||T1||/||T2|| : 11.0954
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 | | 0.990665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035078 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040997 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033583 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.040511 |
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.021202 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.031521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2605 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 : 20.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6463 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3537 %
||T1||/||T2|| : 6.4410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.745743 |
| 4 1 | 3 1 | 3 | | 0.643071 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.090458 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.090447 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030683
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.6355078172373085
Iter. 1: Coupled cluster CCSD energy : -7.6417134049657207
Iter. 2: Coupled cluster CCSD energy : -7.6452686675779171
Iter. 3: Coupled cluster CCSD energy : -7.6454087506792625
Iter. 4: Coupled cluster CCSD energy : -7.6455029839863569
Iter. 5: Coupled cluster CCSD energy : -7.6455129193489935
Iter. 6: Coupled cluster CCSD energy : -7.6455181475346325
Iter. 7: Coupled cluster CCSD energy : -7.6455243446897212
Iter. 8: Coupled cluster CCSD energy : -7.6455251291905277
Iter. 9: Coupled cluster CCSD energy : -7.6455248622570133
Iter. 10: Coupled cluster CCSD energy : -7.6455247452078163
Iter. 11: Coupled cluster CCSD energy : -7.6455246981010578
Iter. 12: Coupled cluster CCSD energy : -7.6455247310957368
Iter. 13: Coupled cluster CCSD energy : -7.6455247415304655
Iter. 14: Coupled cluster CCSD energy : -7.6455247413578560
CCSD energy converged to within 0.10D-07 is -7.645524741358
Final 2-norm of the CC vector function: 1.50931268D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6355078172
Total CCSD energy: -7.6455247414
+--------------------------------------------+
! 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: 417
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 0.1061871372 2.8894989897
2 0.2193742707 5.9694775666
3 0.2350594838 6.3962939255
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.539337604114985
@@ 1 2 -7.426150470628331
@@ 1 3 -7.410465257570818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6442 %
Double Excitation Contribution : 9.3558 %
||T1||/||T2|| : 3.1126
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 | | 0.835360 |
| 1 1 | 2 1 | 2 | | -0.225112 |
| 1 1 | 3 1 | 3 | | 0.361547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7651 %
Double Excitation Contribution : 10.2349 %
||T1||/||T2|| : 2.9615
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 | | 0.870052 |
| 1 1 | 3 1 | 3 | | 0.313668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189489
Printed all double excitations greater than 0.063984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8223 %
Double Excitation Contribution : 9.1777 %
||T1||/||T2|| : 3.1458
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 | | -0.430836 |
| 1 1 | 2 1 | 2 | | -0.220588 |
| 1 1 | 3 1 | 3 | | 0.791547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190602
Printed all double excitations greater than 0.060589
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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 0.0914743543 2.4891437996
2 0.1984681687 5.4005935915
3 0.2343014602 6.3756670542
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.554050387080475
@@ 1 2 -7.447056572673316
@@ 1 3 -7.411223281167875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8406 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
||T1||/||T2|| : 9.2334
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 | | 0.827403 |
| 1 1 | 2 1 | 2 | | -0.340034 |
| 1 1 | 3 1 | 3 | | 0.322114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9279 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
||T1||/||T2|| : 6.8747
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 | | 0.256639 |
| 1 1 | 2 1 | 2 | | 0.789634 |
| 1 1 | 3 1 | 3 | | 0.365595 |
| 1 1 | 6 1 | 6 | | -0.341464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4074 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5926 %
||T1||/||T2|| : 6.1295
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 | | -0.456173 |
| 1 1 | 3 1 | 3 | | 0.822545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032203
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1526912567 4.1549404510
2 0.2432170478 6.6182725345
3 0.3211771794 8.7396756268
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.492833484678672
@@ 2 2 -7.402307693543428
@@ 2 3 -7.324347562005675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 2 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 2 1 | 2 1 | 2 | | 0.717009 |
| 2 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0810 %
Double Excitation Contribution : 10.9190 %
||T1||/||T2|| : 2.8563
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 | | 0.928098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1286211748 3.4999602062
2 0.2336931406 6.3591138361
3 0.3077760290 8.3750117749
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.516903566514607
@@ 2 2 -7.411831600759642
@@ 2 3 -7.337748712388449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 2 1 | 2 1 | 2 | | -0.644377 |
| 2 1 | 3 1 | 3 | | -0.245381 |
| 2 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 2 1 | 2 1 | 2 | | 0.604727 |
| 2 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
||T1||/||T2|| : 6.2845
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 | | -0.304683 |
| 2 1 | 3 1 | 3 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031429
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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 0.1526912567 4.1549404510
2 0.2432170478 6.6182725345
3 0.3211771794 8.7396756268
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.492833484678671
@@ 3 2 -7.402307693543428
@@ 3 3 -7.324347562005676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 3 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 3 1 | 2 1 | 2 | | 0.717009 |
| 3 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0810 %
Double Excitation Contribution : 10.9190 %
||T1||/||T2|| : 2.8563
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 | | 0.928098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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 0.1286211748 3.4999602062
2 0.2336931406 6.3591138361
3 0.3077760290 8.3750117749
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.516903566514604
@@ 3 2 -7.411831600759642
@@ 3 3 -7.337748712388449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 3 1 | 2 1 | 2 | | -0.644377 |
| 3 1 | 3 1 | 3 | | -0.245381 |
| 3 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 3 1 | 2 1 | 2 | | 0.604727 |
| 3 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
||T1||/||T2|| : 6.2845
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 | | -0.304683 |
| 3 1 | 3 1 | 3 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031429
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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 0.3153703928 8.5816649259
2 0.4853595831 13.2073060966
3 0.6213438671 16.9076266935
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.330154348594282
@@ 4 2 -7.160165158226299
@@ 4 3 -7.024180874283808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5960 %
Double Excitation Contribution : 11.4040 %
||T1||/||T2|| : 2.7873
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 | | 0.936587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188251
Printed all double excitations greater than 0.067540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5186 %
Double Excitation Contribution : 97.4814 %
||T1||/||T2|| : 0.1607
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 | | -0.090964 |
| 4 1 | 2 1 | 2 | | -0.065175 |
| 4 1 | 3 1 | 3 | | -0.112157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8439
Printed all single excitations greater than 0.031740
Printed all double excitations greater than 0.197465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6666 %
Double Excitation Contribution : 97.3334 %
||T1||/||T2|| : 0.1655
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 | | 0.033117 |
| 4 1 | 2 1 | 2 | | 0.097043 |
| 4 1 | 3 1 | 3 | | 0.126899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8341
Printed all single excitations greater than 0.032659
Printed all double excitations greater than 0.197315
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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 0.3162018137 8.6042890410
2 0.4743821531 12.9085950305
3 0.6042475102 16.4424111578
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.329322927639641
@@ 4 2 -7.171142588252383
@@ 4 3 -7.041277231163154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1132
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9086 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 | -0.273862 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
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 : 16.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4400 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5600 %
||T1||/||T2|| : 0.0665
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 | | 0.020499 |
| 4 1 | 2 1 | 2 | | -0.053695 |
| 4 1 | 3 1 | 3 | | -0.033012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.013266
Printed all double excitations greater than 0.199560
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 395
Total number of amplitudes in ccsd : 417
Iter. 1: Coupled cluster RSTAR energy : -7.6455247413578560
Iter. 1: Coupled cluster CC3 energy : -7.6455247416266996
CC3 energy converged to within 0.10D-07 is -7.645524741627
Final 2-norm of the CC vector function: 5.65378263D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6455247414
Total CC3 energy: -7.6455247416
+--------------------------------------------+
! 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: 417
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= 0.235059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1061871409 2.8894990891
2 0.2193742738 5.9694776507
3 0.2350594859 6.3962939842
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.539337600729461
@@ 1 2 -7.426150467805574
@@ 1 3 -7.410465255683183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6442 %
Double Excitation Contribution : 9.3558 %
||T1||/||T2|| : 3.1126
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 | | 0.835360 |
| 1 1 | 2 1 | 2 | | -0.225112 |
| 1 1 | 3 1 | 3 | | 0.361547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7651 %
Double Excitation Contribution : 10.2349 %
||T1||/||T2|| : 2.9615
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 | | 0.870052 |
| 1 1 | 3 1 | 3 | | 0.313668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189489
Printed all double excitations greater than 0.063984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8223 %
Double Excitation Contribution : 9.1777 %
||T1||/||T2|| : 3.1458
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 | | -0.430836 |
| 1 1 | 2 1 | 2 | | -0.220588 |
| 1 1 | 3 1 | 3 | | 0.791547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190602
Printed all double excitations greater than 0.060589
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= 0.235059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106187 2.889499
2 0.219374 5.969478
3 0.235059 6.396294
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 -7.410465255683180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6442 %
Double Excitation Contribution : 9.3558 %
||T1||/||T2|| : 3.1126
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 | | 0.835360 |
| 1 1 | 2 1 | 2 | | -0.225112 |
| 1 1 | 3 1 | 3 | | 0.361547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7651 %
Double Excitation Contribution : 10.2349 %
||T1||/||T2|| : 2.9615
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 | | 0.870052 |
| 1 1 | 3 1 | 3 | | 0.313668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189489
Printed all double excitations greater than 0.063984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8223 %
Double Excitation Contribution : 9.1777 %
||T1||/||T2|| : 3.1458
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 | | -0.430836 |
| 1 1 | 2 1 | 2 | | -0.220588 |
| 1 1 | 3 1 | 3 | | 0.791547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190602
Printed all double excitations greater than 0.060589
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= 0.219374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106187 2.889499
2 0.219374 5.969478
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 -7.426150467805580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6442 %
Double Excitation Contribution : 9.3558 %
||T1||/||T2|| : 3.1126
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 | | 0.835360 |
| 1 1 | 2 1 | 2 | | -0.225112 |
| 1 1 | 3 1 | 3 | | 0.361547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7651 %
Double Excitation Contribution : 10.2349 %
||T1||/||T2|| : 2.9615
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 | | 0.870052 |
| 1 1 | 3 1 | 3 | | 0.313668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.189489
Printed all double excitations greater than 0.063984
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106187 2.889499
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 -7.539337600729456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6442 %
Double Excitation Contribution : 9.3558 %
||T1||/||T2|| : 3.1126
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 | | 0.835360 |
| 1 1 | 2 1 | 2 | | -0.225112 |
| 1 1 | 3 1 | 3 | | 0.361547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061174
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 812
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= 0.234301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914743549 2.4891438161
2 0.1984681716 5.4005936697
3 0.2343014639 6.3756671547
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.554050386743654
@@ 1 2 -7.447056570067812
@@ 1 3 -7.411223277741494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8406 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
||T1||/||T2|| : 9.2334
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 | | 0.827403 |
| 1 1 | 2 1 | 2 | | -0.340034 |
| 1 1 | 3 1 | 3 | | 0.322114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9279 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
||T1||/||T2|| : 6.8747
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 | | 0.256639 |
| 1 1 | 2 1 | 2 | | 0.789634 |
| 1 1 | 3 1 | 3 | | 0.365595 |
| 1 1 | 6 1 | 6 | | -0.341464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4074 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5926 %
||T1||/||T2|| : 6.1295
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 | | -0.456173 |
| 1 1 | 3 1 | 3 | | 0.822545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032203
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= 0.234301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091474 2.489144
2 0.198468 5.400594
3 0.234301 6.375667
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 -7.411223277741495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8406 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
||T1||/||T2|| : 9.2334
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 | | 0.827403 |
| 1 1 | 2 1 | 2 | | -0.340034 |
| 1 1 | 3 1 | 3 | | 0.322114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9279 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
||T1||/||T2|| : 6.8747
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 | | 0.256639 |
| 1 1 | 2 1 | 2 | | 0.789634 |
| 1 1 | 3 1 | 3 | | 0.365595 |
| 1 1 | 6 1 | 6 | | -0.341464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4074 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5926 %
||T1||/||T2|| : 6.1295
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 | | -0.456173 |
| 1 1 | 3 1 | 3 | | 0.822545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032203
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= 0.198468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091474 2.489144
2 0.198468 5.400594
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 -7.447056570067813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8406 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
||T1||/||T2|| : 9.2334
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 | | 0.827403 |
| 1 1 | 2 1 | 2 | | -0.340034 |
| 1 1 | 3 1 | 3 | | 0.322114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9279 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
||T1||/||T2|| : 6.8747
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 | | 0.256639 |
| 1 1 | 2 1 | 2 | | 0.789634 |
| 1 1 | 3 1 | 3 | | 0.365595 |
| 1 1 | 6 1 | 6 | | -0.341464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028789
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091474 2.489144
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 -7.554050386743653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8406 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
||T1||/||T2|| : 9.2334
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 | | 0.827403 |
| 1 1 | 2 1 | 2 | | -0.340034 |
| 1 1 | 3 1 | 3 | | 0.322114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021535
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.321177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526912585 4.1549405000
2 0.2432170495 6.6182725812
3 0.3211771811 8.7396756747
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.492833483145514
@@ 2 2 -7.402307692097253
@@ 2 3 -7.324347560516657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 2 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 2 1 | 2 1 | 2 | | 0.717009 |
| 2 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0810 %
Double Excitation Contribution : 10.9190 %
||T1||/||T2|| : 2.8563
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 | | 0.928098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
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= 0.321177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152691 4.154941
2 0.243217 6.618273
3 0.321177 8.739676
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 -7.324347560516656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 2 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 2 1 | 2 1 | 2 | | 0.717009 |
| 2 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0810 %
Double Excitation Contribution : 10.9190 %
||T1||/||T2|| : 2.8563
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 | | 0.928098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
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= 0.243217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152691 4.154941
2 0.243217 6.618273
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 -7.402307692097253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 2 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 2 1 | 2 1 | 2 | | 0.717009 |
| 2 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152691 4.154941
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 -7.492833483145515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 2 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.307776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1286211773 3.4999602734
2 0.2336931443 6.3591139375
3 0.3077760325 8.3750118716
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.516903564312467
@@ 2 2 -7.411831597300757
@@ 2 3 -7.337748709103344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 2 1 | 2 1 | 2 | | -0.644377 |
| 2 1 | 3 1 | 3 | | -0.245381 |
| 2 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 2 1 | 2 1 | 2 | | 0.604727 |
| 2 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
||T1||/||T2|| : 6.2845
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 | | -0.304683 |
| 2 1 | 3 1 | 3 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031429
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= 0.307776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128621 3.499960
2 0.233693 6.359114
3 0.307776 8.375012
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 -7.337748709103344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 2 1 | 2 1 | 2 | | -0.644377 |
| 2 1 | 3 1 | 3 | | -0.245381 |
| 2 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 2 1 | 2 1 | 2 | | 0.604727 |
| 2 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
||T1||/||T2|| : 6.2845
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 | | -0.304683 |
| 2 1 | 3 1 | 3 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031429
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= 0.233693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128621 3.499960
2 0.233693 6.359114
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 -7.411831597300757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 2 1 | 2 1 | 2 | | -0.644377 |
| 2 1 | 3 1 | 3 | | -0.245381 |
| 2 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 2 1 | 2 1 | 2 | | 0.604727 |
| 2 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128621 3.499960
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 -7.516903564312467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 2 1 | 2 1 | 2 | | -0.644377 |
| 2 1 | 3 1 | 3 | | -0.245381 |
| 2 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 297
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= 0.321177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526912585 4.1549405000
2 0.2432170495 6.6182725812
3 0.3211771811 8.7396756747
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.492833483145513
@@ 3 2 -7.402307692097252
@@ 3 3 -7.324347560516658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 3 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 3 1 | 2 1 | 2 | | 0.717009 |
| 3 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0810 %
Double Excitation Contribution : 10.9190 %
||T1||/||T2|| : 2.8563
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 | | 0.928098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
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= 0.321177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152691 4.154941
2 0.243217 6.618273
3 0.321177 8.739676
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 -7.324347560516658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 3 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 3 1 | 2 1 | 2 | | 0.717009 |
| 3 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0810 %
Double Excitation Contribution : 10.9190 %
||T1||/||T2|| : 2.8563
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 | | 0.928098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
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= 0.243217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152691 4.154941
2 0.243217 6.618273
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 -7.402307692097253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 3 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9052 %
Double Excitation Contribution : 10.0948 %
||T1||/||T2|| : 2.9843
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 | | 0.577416 |
| 3 1 | 2 1 | 2 | | 0.717009 |
| 3 1 | 4 1 | 4 | | 0.217846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063545
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152691 4.154941
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 -7.492833483145514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0764 %
Double Excitation Contribution : 10.9236 %
||T1||/||T2|| : 2.8556
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 | | 0.744379 |
| 3 1 | 2 1 | 2 | | -0.551875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188761
Printed all double excitations greater than 0.066102
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 583
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= 0.307776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1286211773 3.4999602734
2 0.2336931443 6.3591139375
3 0.3077760325 8.3750118716
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.516903564312465
@@ 3 2 -7.411831597300757
@@ 3 3 -7.337748709103346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 3 1 | 2 1 | 2 | | -0.644377 |
| 3 1 | 3 1 | 3 | | -0.245381 |
| 3 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 3 1 | 2 1 | 2 | | 0.604727 |
| 3 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
||T1||/||T2|| : 6.2845
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 | | -0.304683 |
| 3 1 | 3 1 | 3 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031429
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= 0.307776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128621 3.499960
2 0.233693 6.359114
3 0.307776 8.375012
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 -7.337748709103345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 3 1 | 2 1 | 2 | | -0.644377 |
| 3 1 | 3 1 | 3 | | -0.245381 |
| 3 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 3 1 | 2 1 | 2 | | 0.604727 |
| 3 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5306 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
||T1||/||T2|| : 6.2845
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 | | -0.304683 |
| 3 1 | 3 1 | 3 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031429
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= 0.233693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128621 3.499960
2 0.233693 6.359114
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 -7.411831597300756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 3 1 | 2 1 | 2 | | -0.644377 |
| 3 1 | 3 1 | 3 | | -0.245381 |
| 3 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4584 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
||T1||/||T2|| : 6.1923
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 | | 0.714779 |
| 3 1 | 2 1 | 2 | | 0.604727 |
| 3 1 | 4 1 | 4 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031885
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128621 3.499960
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 -7.516903564312466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
||T1||/||T2|| : 7.6481
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 | | 0.667372 |
| 3 1 | 2 1 | 2 | | -0.644377 |
| 3 1 | 3 1 | 3 | | -0.245381 |
| 3 1 | 4 1 | 4 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 213
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= 0.621344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3153703944 8.5816649709
2 0.4853595835 13.2073061058
3 0.6213438673 16.9076267007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.330154347210495
@@ 4 2 -7.160165158155591
@@ 4 3 -7.024180874285857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5960 %
Double Excitation Contribution : 11.4040 %
||T1||/||T2|| : 2.7873
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 | | 0.936587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188251
Printed all double excitations greater than 0.067540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5186 %
Double Excitation Contribution : 97.4814 %
||T1||/||T2|| : 0.1607
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 | | -0.090964 |
| 4 1 | 2 1 | 2 | | -0.065175 |
| 4 1 | 3 1 | 3 | | -0.112157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8439
Printed all single excitations greater than 0.031740
Printed all double excitations greater than 0.197465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6666 %
Double Excitation Contribution : 97.3334 %
||T1||/||T2|| : 0.1655
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 | | 0.033117 |
| 4 1 | 2 1 | 2 | | 0.097043 |
| 4 1 | 3 1 | 3 | | 0.126899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8341
Printed all single excitations greater than 0.032659
Printed all double excitations greater than 0.197315
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= 0.621344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315370 8.581665
2 0.485360 13.207306
3 0.621344 16.907627
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 -7.024180874285857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5960 %
Double Excitation Contribution : 11.4040 %
||T1||/||T2|| : 2.7873
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 | | 0.936587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188251
Printed all double excitations greater than 0.067540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5186 %
Double Excitation Contribution : 97.4814 %
||T1||/||T2|| : 0.1607
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 | | -0.090964 |
| 4 1 | 2 1 | 2 | | -0.065175 |
| 4 1 | 3 1 | 3 | | -0.112157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8439
Printed all single excitations greater than 0.031740
Printed all double excitations greater than 0.197465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6666 %
Double Excitation Contribution : 97.3334 %
||T1||/||T2|| : 0.1655
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 | | 0.033117 |
| 4 1 | 2 1 | 2 | | 0.097043 |
| 4 1 | 3 1 | 3 | | 0.126899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8341
Printed all single excitations greater than 0.032659
Printed all double excitations greater than 0.197315
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= 0.485360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315370 8.581665
2 0.485360 13.207306
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 -7.160165158155591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5960 %
Double Excitation Contribution : 11.4040 %
||T1||/||T2|| : 2.7873
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 | | 0.936587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188251
Printed all double excitations greater than 0.067540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5186 %
Double Excitation Contribution : 97.4814 %
||T1||/||T2|| : 0.1607
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 | | -0.090964 |
| 4 1 | 2 1 | 2 | | -0.065175 |
| 4 1 | 3 1 | 3 | | -0.112157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8439
Printed all single excitations greater than 0.031740
Printed all double excitations greater than 0.197465
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315370 8.581665
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 -7.330154347210496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5960 %
Double Excitation Contribution : 11.4040 %
||T1||/||T2|| : 2.7873
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 | | 0.936587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188251
Printed all double excitations greater than 0.067540
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 422
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= 0.604248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162018173 8.6042891382
2 0.4743821534 12.9085950378
3 0.6042475105 16.4424111653
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.329322924334768
@@ 4 2 -7.171142588252398
@@ 4 3 -7.041277231158173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1132
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9086 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 | -0.273862 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
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 : 16.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4400 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5600 %
||T1||/||T2|| : 0.0665
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 | | 0.020499 |
| 4 1 | 2 1 | 2 | | -0.053695 |
| 4 1 | 3 1 | 3 | | -0.033012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.013266
Printed all double excitations greater than 0.199560
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= 0.604248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316202 8.604289
2 0.474382 12.908595
3 0.604248 16.442411
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 -7.041277231158174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1132
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9086 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 | -0.273862 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
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 : 16.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4400 %
Double Excitation Contribution (+/-): 0.0000 % / 99.5600 %
||T1||/||T2|| : 0.0665
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 | | 0.020499 |
| 4 1 | 2 1 | 2 | | -0.053695 |
| 4 1 | 3 1 | 3 | | -0.033012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.013266
Printed all double excitations greater than 0.199560
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= 0.474382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316202 8.604289
2 0.474382 12.908595
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 -7.171142588252398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1132
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9086 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 | -0.273862 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
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= 0.316202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316202 8.604289
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 -7.329322924334769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1132
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6060530335
Total MP2 energy: -7.6354414782
Total CC2 energy: -7.6355078172
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1141690 | 3.10670 | 25057.196 | 96.88 |
| ^1A1 | 2 | 0.2282473 | 6.21093 | 50094.494 | 95.77 |
| ^1A1 | 3 | 0.2405606 | 6.54599 | 52796.955 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0919004 | 2.50074 | 20169.801 | 99.57 |
| ^3A1 | 2 | 0.2025352 | 5.51126 | 44451.345 | 99.23 |
| ^3A1 | 3 | 0.2405230 | 6.54496 | 52788.695 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1620916 | 4.41074 | 35575.003 | 95.61 |
| ^1B1 | 2 | 0.2496712 | 6.79390 | 54796.504 | 95.45 |
| ^1B1 | 3 | 0.3319708 | 9.03338 | 72859.165 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1315577 | 3.57987 | 28873.581 | 99.54 |
| ^3B1 | 2 | 0.2390348 | 6.50447 | 52462.064 | 98.88 |
| ^3B1 | 3 | 0.3154533 | 8.58392 | 69233.998 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1620916 | 4.41074 | 35575.003 | 95.61 |
| ^1B2 | 2 | 0.2496712 | 6.79390 | 54796.504 | 95.45 |
| ^1B2 | 3 | 0.3319708 | 9.03338 | 72859.165 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1315577 | 3.57987 | 28873.581 | 99.54 |
| ^3B2 | 2 | 0.2390348 | 6.50447 | 52462.064 | 98.88 |
| ^3B2 | 3 | 0.3154533 | 8.58392 | 69233.998 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3251204 | 8.84698 | 71355.683 | 95.24 |
| ^1A2 | 2 | 0.6713228 | 18.26762 | 147338.328 | 0.08 |
| ^1A2 | 3 | 0.7450611 | 20.27414 | 163522.017 | 70.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3255887 | 8.85972 | 71458.468 | 99.19 |
| ^3A2 | 2 | 0.6710597 | 18.26046 | 147280.586 | 0.00 |
| ^3A2 | 3 | 0.7467759 | 20.32081 | 163898.363 | 97.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5213388313
2 ^1A1 -7.4072605050
3 ^1A1 -7.3949471883
1 ^3A1 -7.5436074405
2 ^3A1 -7.4329725832
3 ^3A1 -7.3949848235
1 ^1B1 -7.4734161771
2 ^1B1 -7.3858365725
3 ^1B1 -7.3035370325
1 ^3B1 -7.5039501005
2 ^3B1 -7.3964730638
3 ^3B1 -7.3200545076
1 ^1B2 -7.4734161771
2 ^1B2 -7.3858365725
3 ^1B2 -7.3035370325
1 ^3B2 -7.5039501005
2 ^3B2 -7.3964730638
3 ^3B2 -7.3200545076
1 ^1A2 -7.3103874000
2 ^1A2 -6.9641849944
3 ^1A2 -6.8904466805
1 ^3A2 -7.3099190778
2 ^3A2 -6.9644480852
3 ^3A2 -6.8887319202
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6355078172
Total CCSD energy: -7.6455247414
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1061871 | 2.88950 | 23305.383 | 90.64 |
| ^1A1 | 2 | 0.2193743 | 5.96948 | 48147.087 | 89.77 |
| ^1A1 | 3 | 0.2350595 | 6.39629 | 51589.593 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0914744 | 2.48914 | 20076.300 | 98.84 |
| ^3A1 | 2 | 0.1984682 | 5.40059 | 43558.728 | 97.93 |
| ^3A1 | 3 | 0.2343015 | 6.37567 | 51423.226 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
| ^1B1 | 2 | 0.2432170 | 6.61827 | 53379.971 | 89.91 |
| ^1B1 | 3 | 0.3211772 | 8.73968 | 70490.242 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
| ^3B1 | 2 | 0.2336931 | 6.35911 | 51289.715 | 97.46 |
| ^3B1 | 3 | 0.3077760 | 8.37501 | 67549.030 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
| ^1B2 | 2 | 0.2432170 | 6.61827 | 53379.971 | 89.91 |
| ^1B2 | 3 | 0.3211772 | 8.73968 | 70490.242 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
| ^3B2 | 2 | 0.2336931 | 6.35911 | 51289.715 | 97.46 |
| ^3B2 | 3 | 0.3077760 | 8.37501 | 67549.030 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3153704 | 8.58166 | 69215.800 | 88.60 |
| ^1A2 | 2 | 0.4853596 | 13.20731 | 106524.115 | 2.52 |
| ^1A2 | 3 | 0.6213439 | 16.90763 | 136369.215 | 2.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3162018 | 8.60429 | 69398.276 | 97.39 |
| ^3A2 | 2 | 0.4743822 | 12.90860 | 104114.847 | 0.00 |
| ^3A2 | 3 | 0.6042475 | 16.44241 | 132616.998 | 0.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5393376041
2 ^1A1 -7.4261504706
3 ^1A1 -7.4104652576
1 ^3A1 -7.5540503871
2 ^3A1 -7.4470565727
3 ^3A1 -7.4112232812
1 ^1B1 -7.4928334847
2 ^1B1 -7.4023076935
3 ^1B1 -7.3243475620
1 ^3B1 -7.5169035665
2 ^3B1 -7.4118316008
3 ^3B1 -7.3377487124
1 ^1B2 -7.4928334847
2 ^1B2 -7.4023076935
3 ^1B2 -7.3243475620
1 ^3B2 -7.5169035665
2 ^3B2 -7.4118316008
3 ^3B2 -7.3377487124
1 ^1A2 -7.3301543486
2 ^1A2 -7.1601651582
3 ^1A2 -7.0241808743
1 ^3A2 -7.3293229276
2 ^3A2 -7.1711425883
3 ^3A2 -7.0412772312
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6455247414
Total CC3 energy: -7.6455247416
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1061871 | 2.88950 | 23305.383 | 90.64 |
| ^1A1 | 2 | 0.2193743 | 5.96948 | 48147.087 | 89.77 |
| ^1A1 | 3 | 0.2350595 | 6.39629 | 51589.594 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0914744 | 2.48914 | 20076.300 | 98.84 |
| ^3A1 | 2 | 0.1984682 | 5.40059 | 43558.728 | 97.93 |
| ^3A1 | 3 | 0.2343015 | 6.37567 | 51423.227 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
| ^1B1 | 2 | 0.2432170 | 6.61827 | 53379.972 | 89.91 |
| ^1B1 | 3 | 0.3211772 | 8.73968 | 70490.243 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
| ^3B1 | 2 | 0.2336931 | 6.35911 | 51289.716 | 97.46 |
| ^3B1 | 3 | 0.3077760 | 8.37501 | 67549.031 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
| ^1B2 | 2 | 0.2432170 | 6.61827 | 53379.972 | 89.91 |
| ^1B2 | 3 | 0.3211772 | 8.73968 | 70490.243 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
| ^3B2 | 2 | 0.2336931 | 6.35911 | 51289.716 | 97.46 |
| ^3B2 | 3 | 0.3077760 | 8.37501 | 67549.031 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3153704 | 8.58166 | 69215.800 | 88.60 |
| ^1A2 | 2 | 0.4853596 | 13.20731 | 106524.115 | 2.52 |
| ^1A2 | 3 | 0.6213439 | 16.90763 | 136369.215 | 2.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3162018 | 8.60429 | 69398.277 | 97.39 |
| ^3A2 | 2 | 0.4743822 | 12.90860 | 104114.847 | 0.00 |
| ^3A2 | 3 | 0.6042475 | 16.44241 | 132616.998 | 0.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5393376007
2 ^1A1 -7.4261504678
3 ^1A1 -7.4104652557
1 ^3A1 -7.5540503867
2 ^3A1 -7.4470565701
3 ^3A1 -7.4112232777
1 ^1B1 -7.4928334831
2 ^1B1 -7.4023076921
3 ^1B1 -7.3243475605
1 ^3B1 -7.5169035643
2 ^3B1 -7.4118315973
3 ^3B1 -7.3377487091
1 ^1B2 -7.4928334831
2 ^1B2 -7.4023076921
3 ^1B2 -7.3243475605
1 ^3B2 -7.5169035643
2 ^3B2 -7.4118315973
3 ^3B2 -7.3377487091
1 ^1A2 -7.3301543472
2 ^1A2 -7.1601651582
3 ^1A2 -7.0241808743
1 ^3A2 -7.3293229243
2 ^3A2 -7.1711425883
3 ^3A2 -7.0412772312
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 277.444 44.522
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 38 seconds
Total wall time used in DALTON: 44.65 seconds
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare076.cluster
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