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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 16:42:14 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
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
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.83606037 Isotope 1
3 : 0.00000000 0.00000000 -2.26393963 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
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
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 -2.2639396330
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.788553 0.000000 1.000000 0.000000
IC 13.788553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36652.07 MHz ( 1.222581 cm-1)
@ Nuclear repulsion energy : 8.709677419355 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
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 0.73272440 1.86239955 6.21229620
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 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: 6 2 2 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
-26.383075 -2.492828 -1.599431 -0.723491 -0.182350
-0.108024
Huckel EWMO eigenvalues for symmetry : 2
-0.735488 -0.124512
Huckel EWMO eigenvalues for symmetry : 3
-0.735488 -0.124512
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:42:14 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.854814242 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.977088
@ MULPOP Li 0.76; F -0.76;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.922783496 7.87D-01 -6.80D-02 4 1 1 0
Virial theorem: -V/T = 2.014062
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.943513253 9.07D-02 -2.07D-02 4 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.944165152 1.44D-02 -6.52D-04 4 1 1 0
Virial theorem: -V/T = 2.000996
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.944210771 2.59D-03 -4.56D-05 4 1 1 0
Virial theorem: -V/T = 2.001032
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.944212213 2.82D-04 -1.44D-06 4 1 1 0
Virial theorem: -V/T = 2.001054
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.944212231 3.96D-05 -1.80D-08 4 1 1 0
Virial theorem: -V/T = 2.001056
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.944212231 1.08D-05 -3.79D-10 4 1 1 0
Virial theorem: -V/T = 2.001056
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.944212231 2.85D-06 -3.13D-11 4 1 1 0
Virial theorem: -V/T = 2.001056
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.944212231 4.41D-07 -1.29D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.944212231266 4.41D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.10674165 -2.45359807 -1.36196592 -0.47776065 -0.00452073
0.08765633 0.15095549 0.28919885 0.36311841 0.53341881
0.76098827 1.68899066 2.45393739 4.17077198 4.17972467
8.38861726
2 B1 -0.45479742 0.04873353 0.18731991 0.43387789 1.78329218
4.17128904
3 B2 -0.45479742 0.04873353 0.18731991 0.43387789 1.78329218
4.17128904
4 A2 0.36311841 4.17077198
E(LUMO) : -0.00452073 au (symmetry 1)
- E(HOMO) : -0.45479742 au (symmetry 3)
------------------------------------------
gap : 0.45027669 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.944212231266
@ Nuclear repulsion: 8.709677419355
@ Electronic energy: -115.653889650621
@ Final gradient norm: 0.000000441108
Date and time (Linux) : Wed Oct 9 16:42:14 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0004 -1.0014 -0.0449 0.0510 0.1508 -0.0812 -0.4537
2 Li :s -0.0010 -0.0087 0.0394 -0.1532 0.0682 0.0103 -1.3740
3 Li :s 0.0002 0.0033 0.0020 0.0599 -0.8750 0.3914 1.5915
4 Li :pz -0.0008 0.0074 0.0399 -0.0887 0.2043 -0.4331 0.6447
5 Li :pz 0.0002 -0.0032 -0.0040 0.0644 0.4039 1.0844 -0.2750
6 Li :dxx 0.0002 0.0019 -0.0057 0.0037 0.0009 0.0633 -0.0225
7 Li :dyy 0.0002 0.0019 -0.0057 0.0037 0.0009 0.0633 -0.0225
8 Li :dzz -0.0002 0.0031 0.0048 0.0230 -0.0256 -0.0682 -0.1712
9 F :s -1.0005 0.0007 -0.0095 0.0050 -0.0001 -0.0075 -0.0021
10 F :s -0.0034 -0.0158 0.9435 0.0839 0.0239 -0.1110 -0.0464
11 F :s 0.0020 -0.0021 0.0315 -0.0058 0.0132 0.0386 0.0245
12 F :pz 0.0005 0.0113 -0.0295 0.9080 -0.0357 -0.0100 -0.0269
13 F :pz -0.0006 -0.0033 -0.0086 0.0774 -0.0089 -0.0858 -0.0131
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2665 0.0000 -0.2417 -1.0046 0.3806 0.4765 -0.0000
2 Li :s -0.7859 0.0000 -0.6147 -4.1553 0.8915 1.2846 -0.0000
3 Li :s 0.7943 -0.0000 0.4037 -0.2645 -0.2015 -0.2075 0.0000
4 Li :pz -0.7807 0.0000 -1.2787 -0.2367 0.1698 1.0485 -0.0000
5 Li :pz 0.4988 -0.0000 0.3799 0.1288 -0.1795 -0.2636 -0.0000
6 Li :dxx -0.2584 -0.4999 0.2210 1.1324 -0.1203 -0.2792 -0.0187
7 Li :dyy -0.2584 0.4999 0.2210 1.1324 -0.1203 -0.2792 0.0187
8 Li :dzz 0.2719 -0.0000 -0.7843 1.0652 -0.2320 0.2317 0.0000
9 F :s 0.0044 0.0000 -0.0681 -0.0011 -0.0633 0.7388 0.0000
10 F :s 0.1195 0.0000 0.1453 0.0805 -0.2940 3.0011 0.0000
11 F :s -0.0097 -0.0000 1.2433 0.0648 0.3649 -4.7009 -0.0000
12 F :pz -0.2153 -0.0000 -0.0333 -0.1158 -1.3757 -0.2337 0.0000
13 F :pz -0.0944 0.0000 -0.2555 -0.2445 1.7873 0.5732 -0.0000
14 F :dxx -0.0007 -0.0029 -0.0271 0.0009 -0.0200 0.1473 0.5002
15 F :dyy -0.0007 0.0029 -0.0271 0.0009 -0.0200 0.1473 -0.5002
16 F :dzz 0.0018 -0.0000 -0.0215 -0.0059 -0.0116 0.1567 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1246 0.0092 -1.2407 -0.4273 -0.3097 0.0694
2 Li :px 0.0043 -0.9999 0.7971 0.1275 0.0563 -0.0312
3 Li :dxz -0.0675 0.1019 0.2567 -1.0788 -0.3790 0.0710
4 F :px -0.9073 0.1032 0.1305 0.2749 -1.3898 0.0484
5 F :px -0.0498 0.0107 0.0179 0.2803 1.8982 -0.0909
6 F :dxz 0.0074 -0.0000 0.0040 0.0043 0.0169 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1246 0.0092 -1.2407 -0.4273 -0.3097 0.0694
2 Li :py 0.0043 -0.9999 0.7971 0.1275 0.0563 -0.0312
3 Li :dyz -0.0675 0.1019 0.2567 -1.0788 -0.3790 0.0710
4 F :py -0.9073 0.1032 0.1305 0.2749 -1.3898 0.0484
5 F :py -0.0498 0.0107 0.0179 0.2803 1.8982 -0.0909
6 F :dyz 0.0074 -0.0000 0.0040 0.0043 0.0169 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9998 -0.0374
2 F :dxy -0.0058 1.0005
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:42:14 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1594474752405688
Iter. 1: Coupled cluster CC2 energy : -107.1591738102621463
Iter. 2: Coupled cluster CC2 energy : -107.1625348037909760
Iter. 3: Coupled cluster CC2 energy : -107.1640276431728154
Iter. 4: Coupled cluster CC2 energy : -107.1641620379166113
Iter. 5: Coupled cluster CC2 energy : -107.1641580708429871
Iter. 6: Coupled cluster CC2 energy : -107.1641743158558171
Iter. 7: Coupled cluster CC2 energy : -107.1641817631746676
Iter. 8: Coupled cluster CC2 energy : -107.1641808963420033
Iter. 9: Coupled cluster CC2 energy : -107.1641804747100792
Iter. 10: Coupled cluster CC2 energy : -107.1641803232042349
Iter. 11: Coupled cluster CC2 energy : -107.1641799598979361
Iter. 12: Coupled cluster CC2 energy : -107.1641798445710947
Iter. 13: Coupled cluster CC2 energy : -107.1641798791558955
Iter. 14: Coupled cluster CC2 energy : -107.1641798931210730
Iter. 15: Coupled cluster CC2 energy : -107.1641799124075192
Iter. 16: Coupled cluster CC2 energy : -107.1641799240993294
Iter. 17: Coupled cluster CC2 energy : -107.1641799254169172
CC2 energy converged to within 0.10D-07 is -107.164179925417
Final 2-norm of the CC vector function: 3.99986702D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9442122313
Total MP2 energy: -107.1594474752
Total CC2 energy: -107.1641799254
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876670981 5.1066815091
2 0.2431863970 6.6174384823
3 0.2492713730 6.7830191044
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.976512827349637
@@ 1 2 -106.920993528458794
@@ 1 3 -106.914908552374740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6622 %
Double Excitation Contribution : 8.3378 %
||T1||/||T2|| : 3.3157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.898110 |
| 1 1 | 2 4 | 38 | | -0.282274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.107215 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.075421 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.079658 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.074827 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.092057 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.060574 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.079658 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.074827 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.092057 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.060574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191481
Printed all double excitations greater than 0.057750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5855 %
Double Excitation Contribution : 7.4145 %
||T1||/||T2|| : 3.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.642158 |
| 2 2 | 2 1 | 50 | | 0.213592 |
| 3 3 | 1 1 | 54 | | -0.642158 |
| 3 3 | 2 1 | 55 | | -0.213592 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061196 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061196 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.064481 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.074447 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.074182 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062449 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062449 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.064481 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.074447 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.192443
Printed all double excitations greater than 0.054459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8722 %
Double Excitation Contribution : 9.1278 %
||T1||/||T2|| : 3.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.652384 |
| 3 3 | 1 1 | 54 | | 0.652384 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.060697 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.060697 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.066543 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.072305 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073768 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.113991 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.061493 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062981 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.061493 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062981 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.066543 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.072305 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.190654
Printed all double excitations greater than 0.060425
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864484117 5.0735193659
2 0.2382106178 6.4820406431
3 0.2420739557 6.5871674147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.977731513725502
@@ 1 2 -106.925969307644493
@@ 1 3 -106.922105969756515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6893 %
Double Excitation Contribution (+/-): 1.2341 % / 2.0765 %
||T1||/||T2|| : 5.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.915597 |
| 1 1 | 2 4 | 38 | | -0.299232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.051360 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038763 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040149 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.037754 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043461 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.046836 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040149 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.037754 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043461 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.046836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4437 %
Double Excitation Contribution (+/-): 1.1494 % / 1.4069 %
||T1||/||T2|| : 6.1741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.645842 |
| 2 2 | 2 1 | 50 | | 0.240158 |
| 3 3 | 1 1 | 54 | | 0.645842 |
| 3 3 | 2 1 | 55 | | 0.240158 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035265 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.050195 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2787 %
Double Excitation Contribution (+/-): 0.7680 % / 1.9533 %
||T1||/||T2|| : 5.9789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.654029 |
| 2 2 | 2 1 | 50 | | 0.226511 |
| 3 3 | 1 1 | 54 | | -0.654029 |
| 3 3 | 2 1 | 55 | | -0.226511 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036370 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.055988 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1765410686 4.8039268463
2 0.2553696769 6.9489623932
3 0.2678565733 7.2887481289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.987638856823310
@@ 2 2 -106.908810248536142
@@ 2 3 -106.896323352129016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4359 %
Double Excitation Contribution : 8.5641 %
||T1||/||T2|| : 3.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.895637 |
| 1 2 | 2 1 | 22 | | -0.286000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089607 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065948 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093974 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.089399 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103352 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065685 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.079017 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.075066 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090256 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.059176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191244
Printed all double excitations greater than 0.058529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9691 %
Double Excitation Contribution : 8.0309 %
||T1||/||T2|| : 3.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.902857 |
| 2 1 | 2 4 | 17 | | 0.308492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.085942 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071856 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.092001 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060350 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.078237 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.068830 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.090219 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060341 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101865 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.191801
Printed all double excitations greater than 0.056678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3461 %
Double Excitation Contribution : 7.6539 %
||T1||/||T2|| : 3.4735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.250503 |
| 1 2 | 2 1 | 22 | | 0.877597 |
| 1 2 | 3 1 | 23 | | 0.257507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064868 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.085013 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.071336 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.099130 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065289 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.071336 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.060934 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.083047 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.058892 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.078162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192194
Printed all double excitations greater than 0.055331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762215069 4.7952311311
2 0.2543317426 6.9207187639
3 0.2641456369 7.1877684132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.987958418488475
@@ 2 2 -106.909848182844073
@@ 2 3 -106.900034288511122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8985 %
Double Excitation Contribution (+/-): 0.9815 % / 2.1200 %
||T1||/||T2|| : 5.5895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.916186 |
| 1 2 | 2 1 | 22 | | -0.308538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045563 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.043742 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.041461 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.041696 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052623 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.035471 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.040337 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.038334 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042709 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0058 %
Double Excitation Contribution (+/-): 1.0022 % / 1.9920 %
||T1||/||T2|| : 5.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.920588 |
| 2 1 | 2 4 | 17 | | 0.328097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037844 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.034833 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.042867 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.046357 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.036342 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039767 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.035008 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042423 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045895 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051020 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2155 %
Double Excitation Contribution (+/-): 0.8833 % / 1.9012 %
||T1||/||T2|| : 5.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.271180 |
| 1 2 | 2 1 | 22 | | 0.885087 |
| 1 2 | 3 1 | 23 | | 0.275424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.039394 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.035302 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.046183 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.035658 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036668 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041626 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.036084 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.039342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1765410686 4.8039268463
2 0.2553696769 6.9489623932
3 0.2678565733 7.2887481289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.987638856823310
@@ 3 2 -106.908810248536142
@@ 3 3 -106.896323352129031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4359 %
Double Excitation Contribution : 8.5641 %
||T1||/||T2|| : 3.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.895637 |
| 1 3 | 2 1 | 24 | | -0.286000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090256 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.059176 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093974 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.089399 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103352 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065685 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089607 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065948 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.079017 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.075066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191244
Printed all double excitations greater than 0.058529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9691 %
Double Excitation Contribution : 8.0309 %
||T1||/||T2|| : 3.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.902857 |
| 3 1 | 2 4 | 17 | | 0.308492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.078237 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.068830 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.090219 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060341 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.085942 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071856 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.092001 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060350 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101865 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.191801
Printed all double excitations greater than 0.056678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3461 %
Double Excitation Contribution : 7.6539 %
||T1||/||T2|| : 3.4735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.250503 |
| 1 3 | 2 1 | 24 | | 0.877597 |
| 1 3 | 3 1 | 25 | | 0.257507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.078162 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064868 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.071336 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.060934 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.083047 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.058892 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.085013 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.071336 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.099130 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192194
Printed all double excitations greater than 0.055331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1762215069 4.7952311311
2 0.2543317426 6.9207187639
3 0.2641456369 7.1877684132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.987958418488475
@@ 3 2 -106.909848182844073
@@ 3 3 -106.900034288511122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8985 %
Double Excitation Contribution (+/-): 0.9815 % / 2.1200 %
||T1||/||T2|| : 5.5895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.916186 |
| 1 3 | 2 1 | 24 | | -0.308538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046131 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.043742 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.041461 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052623 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045563 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.040337 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.038334 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.041696 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.035471 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0058 %
Double Excitation Contribution (+/-): 1.0022 % / 1.9920 %
||T1||/||T2|| : 5.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.920588 |
| 3 1 | 2 4 | 17 | | 0.328097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039767 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.035008 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045895 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037844 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.034833 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042867 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.046357 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051020 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038424 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.042423 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.036342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2155 %
Double Excitation Contribution (+/-): 0.8833 % / 1.9012 %
||T1||/||T2|| : 5.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.271180 |
| 1 3 | 2 1 | 24 | | 0.885087 |
| 1 3 | 3 1 | 25 | | 0.275424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.039342 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.035658 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041626 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.039394 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.035302 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.046183 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.036084 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033374
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431872391 6.6174613987
2 0.2448017800 6.6613952905
3 0.3416312133 9.2962582029
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.920992686296429
@@ 4 2 -106.919378145431182
@@ 4 3 -106.822548712127599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7176 %
Double Excitation Contribution : 8.2824 %
||T1||/||T2|| : 3.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.639132 |
| 2 3 | 2 1 | 15 | | 0.212586 |
| 3 2 | 1 1 | 9 | | 0.639150 |
| 3 2 | 2 1 | 10 | | 0.212593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.060912 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.067391 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.057697 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072173 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.060942 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063829 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.060914 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.060944 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063831 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.067389 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.057696 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.072171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1180 %
Double Excitation Contribution : 7.8820 %
||T1||/||T2|| : 3.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.641274 |
| 2 3 | 2 1 | 15 | | 0.211012 |
| 3 2 | 1 1 | 9 | | -0.641226 |
| 3 2 | 2 1 | 10 | | -0.210996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061183 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.059842 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071921 |
| 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.059847 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.064066 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.061179 |
| 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.059842 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064062 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.059847 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7762 %
Double Excitation Contribution : 8.2238 %
||T1||/||T2|| : 3.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.211176 |
| 2 3 | 2 1 | 15 | | 0.639302 |
| 3 2 | 1 1 | 9 | | -0.211201 |
| 3 2 | 2 1 | 10 | | 0.639380 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.061026 |
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.057474 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063541 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.061019 |
| 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.057481 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.062306 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071123 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.057469 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063533 |
| 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.057474 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.062300 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191600
Printed all double excitations greater than 0.057354
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420741711 6.5871732783
2 0.2442591103 6.6466284978
3 0.3409032364 9.2764489441
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.922105754271797
@@ 4 2 -106.919920815091686
@@ 4 3 -106.823276689016538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2788 %
Double Excitation Contribution (+/-): 0.7680 % / 1.9533 %
||T1||/||T2|| : 5.9790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.654040 |
| 2 3 | 2 1 | 15 | | 0.226510 |
| 3 2 | 1 1 | 9 | | 0.654021 |
| 3 2 | 2 1 | 10 | | 0.226503 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036495 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1157 %
Double Excitation Contribution (+/-): 0.7942 % / 2.0901 %
||T1||/||T2|| : 5.8026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.657845 |
| 2 3 | 2 1 | 15 | | -0.217876 |
| 3 2 | 1 1 | 9 | | 0.657903 |
| 3 2 | 2 1 | 10 | | 0.217894 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.033997 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037147 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.033994 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0100 %
Double Excitation Contribution (+/-): 0.9231 % / 2.0669 %
||T1||/||T2|| : 5.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.225499 |
| 2 3 | 2 1 | 15 | | 0.652949 |
| 3 2 | 1 1 | 9 | | -0.225438 |
| 3 2 | 2 1 | 10 | | 0.652762 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.035677 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.035688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034583
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1641799254169172
Iter. 1: Coupled cluster CCSD energy : -107.1553842448946767
Iter. 2: Coupled cluster CCSD energy : -107.1577304278681311
Iter. 3: Coupled cluster CCSD energy : -107.1592495709641213
Iter. 4: Coupled cluster CCSD energy : -107.1591020896798625
Iter. 5: Coupled cluster CCSD energy : -107.1590248692947540
Iter. 6: Coupled cluster CCSD energy : -107.1589868375414198
Iter. 7: Coupled cluster CCSD energy : -107.1589706181921287
Iter. 8: Coupled cluster CCSD energy : -107.1589667793399911
Iter. 9: Coupled cluster CCSD energy : -107.1589678900411968
Iter. 10: Coupled cluster CCSD energy : -107.1589681765578916
Iter. 11: Coupled cluster CCSD energy : -107.1589684505989482
Iter. 12: Coupled cluster CCSD energy : -107.1589684527832276
CCSD energy converged to within 0.10D-07 is -107.158968452783
Final 2-norm of the CC vector function: 2.94685787D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1641799254
Total CCSD energy: -107.1589684528
+--------------------------------------------+
! 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: 3130
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 0.2285922405 6.2203112846
2 0.2731160109 7.4318647057
3 0.2924893805 7.9590409090
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.930376212247154
@@ 1 2 -106.885852441910941
@@ 1 3 -106.866479072323386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3957 %
Double Excitation Contribution : 4.6043 %
||T1||/||T2|| : 4.5518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.896189 |
| 1 1 | 2 4 | 38 | | -0.335854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072396 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070638 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.044385 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.065128 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050956 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.044385 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.065128 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3455 %
Double Excitation Contribution : 4.6545 %
||T1||/||T2|| : 4.5260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.633895 |
| 2 2 | 2 1 | 50 | | 0.255442 |
| 3 3 | 1 1 | 54 | | -0.633895 |
| 3 3 | 2 1 | 55 | | -0.255442 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.053301 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.063996 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046221 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.053301 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.063996 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1083 %
Double Excitation Contribution : 4.8917 %
||T1||/||T2|| : 4.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.663935 |
| 3 3 | 1 1 | 54 | | 0.663935 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.048621 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061220 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.047790 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.060462 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.046705 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.046705 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.048621 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.061220 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.047790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044234
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2251492707 6.1266233093
2 0.2641953444 7.1891210229
3 0.2698900838 7.3440827636
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.933819182096258
@@ 1 2 -106.894773108386175
@@ 1 3 -106.889078369023778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3886 %
Double Excitation Contribution (+/-): 0.4955 % / 1.1158 %
||T1||/||T2|| : 7.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.895296 |
| 1 1 | 2 4 | 38 | | -0.350907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.032784 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035226 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027462 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.032671 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025533 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027462 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.032671 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6225 %
Double Excitation Contribution (+/-): 0.5322 % / 0.8453 %
||T1||/||T2|| : 8.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.622837 |
| 2 2 | 2 1 | 50 | | 0.282976 |
| 3 3 | 1 1 | 54 | | 0.622837 |
| 3 3 | 2 1 | 55 | | 0.282976 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.025154 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.025286 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.025154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5288 %
Double Excitation Contribution (+/-): 0.3264 % / 1.1448 %
||T1||/||T2|| : 8.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.636967 |
| 2 2 | 2 1 | 50 | | 0.270786 |
| 3 3 | 1 1 | 54 | | -0.636967 |
| 3 3 | 2 1 | 55 | | -0.270786 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026338 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.029796 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025406 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025406 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024259
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2122551499 5.7757564338
2 0.2900495841 7.8926506739
3 0.2986431709 8.1264940654
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.946713302908691
@@ 2 2 -106.868918868646247
@@ 2 3 -106.860325281868768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0992 %
Double Excitation Contribution : 4.9008 %
||T1||/||T2|| : 4.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.896515 |
| 1 2 | 2 1 | 22 | | -0.331498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057439 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053851 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.052098 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.057289 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.083265 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065567 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.045434 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.065418 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.050304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3725 %
Double Excitation Contribution : 4.6275 %
||T1||/||T2|| : 4.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.891178 |
| 2 1 | 2 4 | 17 | | 0.374637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.046709 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.045585 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.066395 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050817 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.063859 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050129 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067997 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3797 %
Double Excitation Contribution : 4.6203 %
||T1||/||T2|| : 4.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.294510 |
| 1 2 | 2 1 | 22 | | 0.861054 |
| 1 2 | 3 1 | 23 | | 0.308490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052371 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.049232 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.049424 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.079480 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064707 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.059579 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.049638 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.049083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042990
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2098949173 5.7115312392
2 0.2874916480 7.8230456903
3 0.2937111406 7.9922866940
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.949073535451348
@@ 2 2 -106.871476804804573
@@ 2 3 -106.865257312169319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3966 %
Double Excitation Contribution (+/-): 0.4040 % / 1.1995 %
||T1||/||T2|| : 7.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.898684 |
| 1 2 | 2 1 | 22 | | -0.362337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.028500 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.027027 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.026963 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.040997 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.032746 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.027374 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.033014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.4128 % / 1.1149 %
||T1||/||T2|| : 8.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.890672 |
| 2 1 | 2 4 | 17 | | 0.396624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.024983 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032286 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025147 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.026860 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032102 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025107 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.033356 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4991 %
Double Excitation Contribution (+/-): 0.3717 % / 1.1292 %
||T1||/||T2|| : 8.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.327773 |
| 1 2 | 2 1 | 22 | | 0.848697 |
| 1 2 | 3 1 | 23 | | 0.323777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025913 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.036448 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031372 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.029735 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024622 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024503
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2122551499 5.7757564338
2 0.2900495841 7.8926506739
3 0.2986431709 8.1264940654
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.946713302908691
@@ 3 2 -106.868918868646247
@@ 3 3 -106.860325281868754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0992 %
Double Excitation Contribution : 4.9008 %
||T1||/||T2|| : 4.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.896515 |
| 1 3 | 2 1 | 24 | | -0.331498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.065418 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.050304 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.052098 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.057289 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.083265 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065567 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057439 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053851 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.045434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3725 %
Double Excitation Contribution : 4.6275 %
||T1||/||T2|| : 4.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.891178 |
| 3 1 | 2 4 | 17 | | 0.374637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.063859 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050129 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.046709 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.045585 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.066395 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050817 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067997 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3797 %
Double Excitation Contribution : 4.6203 %
||T1||/||T2|| : 4.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.294510 |
| 1 3 | 2 1 | 24 | | 0.861054 |
| 1 3 | 3 1 | 25 | | 0.308490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.049083 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052371 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.059579 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.049638 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.049232 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.049424 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.079480 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2098949173 5.7115312392
2 0.2874916480 7.8230456903
3 0.2937111406 7.9922866940
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.949073535451348
@@ 3 2 -106.871476804804573
@@ 3 3 -106.865257312169319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3966 %
Double Excitation Contribution (+/-): 0.4040 % / 1.1995 %
||T1||/||T2|| : 7.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.898684 |
| 1 3 | 2 1 | 24 | | -0.362337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.033014 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.026963 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.040997 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.032746 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.028500 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.027027 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.027374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.4128 % / 1.1149 %
||T1||/||T2|| : 8.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.890672 |
| 3 1 | 2 4 | 17 | | 0.396624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032102 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025107 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.024983 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032286 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025147 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.033356 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034728 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.026860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4991 %
Double Excitation Contribution (+/-): 0.3717 % / 1.1292 %
||T1||/||T2|| : 8.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.327773 |
| 1 3 | 2 1 | 24 | | 0.848697 |
| 1 3 | 3 1 | 25 | | 0.323777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.024582 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025913 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.029735 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024622 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.036448 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024503
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.2731158924 7.4318614821
2 0.2744300617 7.4676218483
3 0.3747763977 10.1981845496
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.885852560377785
@@ 4 2 -106.884538391059962
@@ 4 3 -106.784192055122702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0057 %
Double Excitation Contribution : 4.9943 %
||T1||/||T2|| : 4.3615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632768 |
| 2 3 | 2 1 | 15 | | 0.254979 |
| 3 2 | 1 1 | 9 | | 0.632768 |
| 3 2 | 2 1 | 10 | | 0.254979 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.045826 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058251 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.045826 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047299 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047299 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194942
Printed all double excitations greater than 0.044696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2884 %
Double Excitation Contribution : 4.7116 %
||T1||/||T2|| : 4.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.634068 |
| 2 3 | 2 1 | 15 | | 0.254621 |
| 3 2 | 1 1 | 9 | | -0.634066 |
| 3 2 | 2 1 | 10 | | -0.254620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.045647 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.057407 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.045647 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047076 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047076 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.057407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1371 %
Double Excitation Contribution : 4.8629 %
||T1||/||T2|| : 4.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.268032 |
| 2 3 | 2 1 | 15 | | 0.628808 |
| 3 2 | 1 1 | 9 | | -0.268045 |
| 3 2 | 2 1 | 10 | | 0.628838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.047750 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.058300 |
| 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.044934 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.047748 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.058297 |
| 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.044932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044104
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.2698851059 7.3439473084
2 0.2738729738 7.4524627137
3 0.3733305071 10.1588398666
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.889083346912898
@@ 4 2 -106.885095479024102
@@ 4 3 -106.785637945659360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5287 %
Double Excitation Contribution (+/-): 0.3264 % / 1.1449 %
||T1||/||T2|| : 8.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.636965 |
| 2 3 | 2 1 | 15 | | 0.270785 |
| 3 2 | 1 1 | 9 | | 0.636965 |
| 3 2 | 2 1 | 10 | | 0.270786 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028720 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4462 %
Double Excitation Contribution (+/-): 0.3373 % / 1.2166 %
||T1||/||T2|| : 7.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.643733 |
| 2 3 | 2 1 | 15 | | -0.259974 |
| 3 2 | 1 1 | 9 | | 0.643733 |
| 3 2 | 2 1 | 10 | | 0.259974 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.029502 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4148 %
Double Excitation Contribution (+/-): 0.3875 % / 1.1978 %
||T1||/||T2|| : 7.8793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.286824 |
| 2 3 | 2 1 | 15 | | 0.631390 |
| 3 2 | 1 1 | 9 | | -0.286822 |
| 3 2 | 2 1 | 10 | | 0.631385 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028524 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025181
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1589684527832276
Iter. 1: Coupled cluster CC3 energy : -107.1632427398844527
Iter. 2: Coupled cluster CC3 energy : -107.1626778799725486
Iter. 3: Coupled cluster CC3 energy : -107.1628247122277457
Iter. 4: Coupled cluster CC3 energy : -107.1628831830998223
Iter. 5: Coupled cluster CC3 energy : -107.1628991205866015
Iter. 6: Coupled cluster CC3 energy : -107.1628981401181875
Iter. 7: Coupled cluster CC3 energy : -107.1628977750464742
Iter. 8: Coupled cluster CC3 energy : -107.1628977809091623
CC3 energy converged to within 0.10D-07 is -107.162897780909
Final 2-norm of the CC vector function: 1.11996912D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1589684528
Total CC3 energy: -107.1628977809
+--------------------------------------------+
! 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: 3130
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= 0.292489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2241686018 6.0999379513
2 0.2731151813 7.4318421310
3 0.2874397710 7.8216340462
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.938729179113054
@@ 1 2 -106.889782599644292
@@ 1 3 -106.875458009896903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2013 %
Double Excitation Contribution : 9.7987 %
||T1||/||T2|| : 3.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.874549 |
| 1 1 | 2 4 | 38 | | -0.315927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.114113 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070361 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.086289 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.085599 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103442 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.086289 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.085599 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.189949
Printed all double excitations greater than 0.062606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8702 %
Double Excitation Contribution : 8.1298 %
||T1||/||T2|| : 3.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620541 |
| 2 2 | 2 1 | 50 | | 0.254841 |
| 3 3 | 1 1 | 54 | | -0.620541 |
| 3 3 | 2 1 | 55 | | -0.254841 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061974 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061974 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059447 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082782 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085104 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062452 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062452 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059447 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082782 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5256 %
Double Excitation Contribution : 10.4744 %
||T1||/||T2|| : 2.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.640869 |
| 3 3 | 1 1 | 54 | | 0.640869 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081637 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084551 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.120084 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074479 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071953 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074479 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071953 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081637 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.189236
Printed all double excitations greater than 0.064728
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= 0.287440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224198 6.100746
2 0.273132 7.432304
3 0.287472 7.822503
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.875426086283085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2299 %
Double Excitation Contribution : 9.7701 %
||T1||/||T2|| : 3.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.874689 |
| 1 1 | 2 4 | 38 | | -0.315971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.113942 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070378 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.086048 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.085411 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103298 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.086048 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.085411 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.189979
Printed all double excitations greater than 0.062514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8847 %
Double Excitation Contribution : 8.1153 %
||T1||/||T2|| : 3.3649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620598 |
| 2 2 | 2 1 | 50 | | 0.254850 |
| 3 3 | 1 1 | 54 | | -0.620598 |
| 3 3 | 2 1 | 55 | | -0.254850 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061893 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061893 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059349 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082678 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085046 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062384 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062384 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059349 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082678 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5560 %
Double Excitation Contribution : 10.4440 %
||T1||/||T2|| : 2.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.640979 |
| 3 3 | 1 1 | 54 | | 0.640979 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081498 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084467 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.119780 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074316 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071858 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074316 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071858 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081498 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.189268
Printed all double excitations greater than 0.064634
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= 0.273132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224291 6.103275
2 0.273157 7.432991
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.889740382601403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3088 %
Double Excitation Contribution : 9.6912 %
||T1||/||T2|| : 3.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.875066 |
| 1 1 | 2 4 | 38 | | -0.316155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.113472 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070432 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.085379 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.084874 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102892 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.085379 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.084874 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9261 %
Double Excitation Contribution : 8.0739 %
||T1||/||T2|| : 3.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.620750 |
| 2 2 | 2 1 | 50 | | 0.254881 |
| 3 3 | 1 1 | 54 | | -0.620750 |
| 3 3 | 2 1 | 55 | | -0.254881 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061639 |
| 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061639 |
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059076 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082360 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084857 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062181 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062181 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059076 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082360 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.084857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191756
Printed all double excitations greater than 0.056829
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224581 6.111165
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224581 6.111148
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.938317221144658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5620 %
Double Excitation Contribution : 9.4380 %
||T1||/||T2|| : 3.0976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876064 |
| 1 1 | 2 4 | 38 | | -0.317293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.111923 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070568 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.083203 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.083131 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101552 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.083203 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.083131 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.190328
Printed all double excitations greater than 0.061443
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.269890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2220865978 6.0432837415
2 0.2661796342 7.2431162942
3 0.2710111899 7.3745896131
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.940811183076605
@@ 1 2 -106.896718146742273
@@ 1 3 -106.891886591024686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1367 %
Double Excitation Contribution (+/-): 1.4673 % / 2.3960 %
||T1||/||T2|| : 4.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.892143 |
| 1 1 | 2 4 | 38 | | -0.335480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052276 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041461 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043014 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040873 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042761 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047204 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052308 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041461 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043014 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040873 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042761 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047204 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3391 %
Double Excitation Contribution (+/-): 1.2760 % / 1.3849 %
||T1||/||T2|| : 6.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621062 |
| 2 2 | 2 1 | 50 | | 0.281890 |
| 3 3 | 1 1 | 54 | | 0.621062 |
| 3 3 | 2 1 | 55 | | 0.281890 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034911 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.051485 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035292 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032819 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035292 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032819 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1741 %
Double Excitation Contribution (+/-): 0.6547 % / 2.1711 %
||T1||/||T2|| : 5.8640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.632271 |
| 2 2 | 2 1 | 50 | | 0.270272 |
| 3 3 | 1 1 | 54 | | -0.632271 |
| 3 3 | 2 1 | 55 | | -0.270272 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036451 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.055718 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038216 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037091 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038216 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037091 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
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= 0.271011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222098 6.043596
2 0.266188 7.243352
3 0.271020 7.374824
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.891877979730467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1367 %
Double Excitation Contribution (+/-): 1.4673 % / 2.3960 %
||T1||/||T2|| : 4.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.892142 |
| 1 1 | 2 4 | 38 | | -0.335480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052276 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041461 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043014 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040873 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042761 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047204 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052308 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041461 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043014 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040873 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042761 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047204 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3391 %
Double Excitation Contribution (+/-): 1.2760 % / 1.3849 %
||T1||/||T2|| : 6.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621062 |
| 2 2 | 2 1 | 50 | | 0.281890 |
| 3 3 | 1 1 | 54 | | 0.621062 |
| 3 3 | 2 1 | 55 | | 0.281890 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034911 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.051485 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035292 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032819 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035292 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032819 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1741 %
Double Excitation Contribution (+/-): 0.6547 % / 2.1711 %
||T1||/||T2|| : 5.8640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.632271 |
| 2 2 | 2 1 | 50 | | 0.270272 |
| 3 3 | 1 1 | 54 | | -0.632271 |
| 3 3 | 2 1 | 55 | | -0.270272 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036451 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.055718 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038216 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037091 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038216 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037091 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
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= 0.266188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222114 6.044018
2 0.266186 7.243300
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.896711400034093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1458 %
Double Excitation Contribution (+/-): 1.4635 % / 2.3907 %
||T1||/||T2|| : 4.9946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.892193 |
| 1 1 | 2 4 | 38 | | -0.335478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052207 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041379 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.042930 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040808 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042695 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047152 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052254 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041379 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.042930 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040808 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042695 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047152 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3433 %
Double Excitation Contribution (+/-): 1.2736 % / 1.3831 %
||T1||/||T2|| : 6.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.621083 |
| 2 2 | 2 1 | 50 | | 0.281879 |
| 3 3 | 1 1 | 54 | | 0.621083 |
| 3 3 | 2 1 | 55 | | 0.281879 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034883 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.051406 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035249 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032795 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035249 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032795 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032599
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222320 6.049622
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222322 6.049678
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.940576208789111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2538 %
Double Excitation Contribution (+/-): 1.4125 % / 2.3337 %
||T1||/||T2|| : 5.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.892470 |
| 1 1 | 2 4 | 38 | | -0.336125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.051542 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.040275 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041950 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.039905 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041903 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046480 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051623 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.040275 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041950 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.039905 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041903 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046480 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.298643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2098081324 5.7091697005
2 0.2886200741 7.8537517275
3 0.2996315131 8.1533882253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.953089648532000
@@ 2 2 -106.874277706792824
@@ 2 3 -106.863266267776169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2989 %
Double Excitation Contribution : 9.7011 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874481 |
| 1 2 | 2 1 | 22 | | -0.317277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.095476 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090086 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092360 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116676 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064489 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.084091 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084261 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0752 %
Double Excitation Contribution : 8.9248 %
||T1||/||T2|| : 3.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868721 |
| 2 1 | 2 4 | 17 | | 0.371671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084094 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.080218 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098884 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080131 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077904 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096815 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101638 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4374 %
Double Excitation Contribution : 8.5626 %
||T1||/||T2|| : 3.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.279224 |
| 1 2 | 2 1 | 22 | | 0.846036 |
| 1 2 | 3 1 | 23 | | 0.299017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.082293 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.079136 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107247 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064173 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.073349 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.069730 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087998 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058524
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= 0.299632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209804 5.709069
2 0.288618 7.853698
3 0.299631 8.153362
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.863267247702126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2988 %
Double Excitation Contribution : 9.7012 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874484 |
| 1 2 | 2 1 | 22 | | -0.317270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.095476 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090087 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092360 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116676 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064489 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.084091 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084261 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0752 %
Double Excitation Contribution : 8.9248 %
||T1||/||T2|| : 3.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868721 |
| 2 1 | 2 4 | 17 | | 0.371671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084094 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.080218 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098884 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080131 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077904 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096815 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101638 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4374 %
Double Excitation Contribution : 8.5626 %
||T1||/||T2|| : 3.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.279218 |
| 1 2 | 2 1 | 22 | | 0.846038 |
| 1 2 | 3 1 | 23 | | 0.299017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.082293 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.079136 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107247 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064173 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.073349 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.069730 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087998 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.078577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058524
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= 0.288618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209853 5.710388
2 0.288652 7.854617
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.874245901033532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3464 %
Double Excitation Contribution : 9.6536 %
||T1||/||T2|| : 3.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874720 |
| 1 2 | 2 1 | 22 | | -0.317352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.095166 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.089738 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092074 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116445 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064522 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.083670 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083923 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190101
Printed all double excitations greater than 0.062140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1154 %
Double Excitation Contribution : 8.8846 %
||T1||/||T2|| : 3.2024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868954 |
| 2 1 | 2 4 | 17 | | 0.371663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.083759 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079931 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098666 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079764 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077606 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096594 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101393 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190909
Printed all double excitations greater than 0.059614
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210191 5.719589
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210190 5.719565
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.952707624828889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6900 %
Double Excitation Contribution : 9.3100 %
||T1||/||T2|| : 3.1211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.876278 |
| 1 2 | 2 1 | 22 | | -0.318351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.092910 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.087197 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090006 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114774 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064722 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080546 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081395 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.098898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.061025
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.293711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2084635759 5.6725824588
2 0.2869540864 7.8084178969
3 0.2952616136 8.0344772106
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.954434204963405
@@ 2 2 -106.875943694462748
@@ 2 3 -106.867636167290414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4817 %
Double Excitation Contribution (+/-): 1.0357 % / 2.4825 %
||T1||/||T2|| : 5.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.894167 |
| 1 2 | 2 1 | 22 | | -0.347309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.048384 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044609 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045769 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.042862 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058745 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.040123 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042967 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043103 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046121 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7663 %
Double Excitation Contribution (+/-): 0.9992 % / 2.2345 %
||T1||/||T2|| : 5.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.884972 |
| 2 1 | 2 4 | 17 | | 0.395608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038766 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038693 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041305 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049243 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038535 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040630 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.037382 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039532 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044116 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049231 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9673 %
Double Excitation Contribution (+/-): 0.8765 % / 2.1562 %
||T1||/||T2|| : 5.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.308484 |
| 1 2 | 2 1 | 22 | | 0.849750 |
| 1 2 | 3 1 | 23 | | 0.317797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.038451 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.038917 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050560 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.036938 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036966 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044442 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.035321 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.039743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034829
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= 0.295262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208478 5.672974
2 0.286948 7.808248
3 0.295275 8.034836
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.867622995329640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4817 %
Double Excitation Contribution (+/-): 1.0357 % / 2.4825 %
||T1||/||T2|| : 5.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.894165 |
| 1 2 | 2 1 | 22 | | -0.347315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.048384 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044609 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045769 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.042862 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058745 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.040122 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042967 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043103 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046121 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7638 %
Double Excitation Contribution (+/-): 1.0000 % / 2.2361 %
||T1||/||T2|| : 5.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.884970 |
| 2 1 | 2 4 | 17 | | 0.395600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038795 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038719 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041324 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049263 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038563 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040656 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.037402 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039554 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044134 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049248 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9673 %
Double Excitation Contribution (+/-): 0.8765 % / 2.1562 %
||T1||/||T2|| : 5.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.308496 |
| 1 2 | 2 1 | 22 | | 0.849749 |
| 1 2 | 3 1 | 23 | | 0.317799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.038451 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.038917 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050560 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.036938 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036966 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044442 |
| 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.035321 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.039743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034829
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= 0.286948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208489 5.673275
2 0.286972 7.808893
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.875926231769384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4956 %
Double Excitation Contribution (+/-): 1.0308 % / 2.4736 %
||T1||/||T2|| : 5.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.894229 |
| 1 2 | 2 1 | 22 | | -0.347344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.048273 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044480 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045660 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.042747 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058662 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.039959 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042818 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039533 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042982 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046024 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7778 %
Double Excitation Contribution (+/-): 0.9951 % / 2.2271 %
||T1||/||T2|| : 5.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.885056 |
| 2 1 | 2 4 | 17 | | 0.395584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038638 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038597 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041224 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049170 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038398 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040500 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.037268 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039428 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044034 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049151 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035901
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208772 5.680965
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208774 5.681032
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.954123687182800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6444 %
Double Excitation Contribution (+/-): 0.9779 % / 2.3777 %
||T1||/||T2|| : 5.3667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.894654 |
| 1 2 | 2 1 | 22 | | -0.348267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.047053 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.043072 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044485 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.041536 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057735 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038174 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041228 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038079 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041687 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.044929 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.050530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036637
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.298643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2098081324 5.7091697005
2 0.2886200741 7.8537517275
3 0.2996315131 8.1533882253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.953089648532000
@@ 3 2 -106.874277706792824
@@ 3 3 -106.863266267776183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2989 %
Double Excitation Contribution : 9.7011 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874481 |
| 1 3 | 2 1 | 24 | | -0.317277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101090 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090086 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092360 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116676 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064489 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.095476 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.084091 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0752 %
Double Excitation Contribution : 8.9248 %
||T1||/||T2|| : 3.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868721 |
| 3 1 | 2 4 | 17 | | 0.371671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080131 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077904 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096815 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084094 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.080218 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098884 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101638 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4374 %
Double Excitation Contribution : 8.5626 %
||T1||/||T2|| : 3.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.279224 |
| 1 3 | 2 1 | 24 | | 0.846036 |
| 1 3 | 3 1 | 25 | | 0.299017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.078577 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.073349 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.069730 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087998 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.082293 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.079136 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107247 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058524
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= 0.299632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209804 5.709069
2 0.288618 7.853698
3 0.299631 8.153362
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.863267247702140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2988 %
Double Excitation Contribution : 9.7012 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874484 |
| 1 3 | 2 1 | 24 | | -0.317270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101091 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090087 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092360 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116676 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064489 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.095476 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.084091 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0752 %
Double Excitation Contribution : 8.9248 %
||T1||/||T2|| : 3.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868721 |
| 3 1 | 2 4 | 17 | | 0.371671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080131 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077904 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096815 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084094 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.080218 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098884 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101638 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4374 %
Double Excitation Contribution : 8.5626 %
||T1||/||T2|| : 3.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.279218 |
| 1 3 | 2 1 | 24 | | 0.846038 |
| 1 3 | 3 1 | 25 | | 0.299017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.078577 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.073349 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.069730 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087998 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.082293 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.079136 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107247 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058524
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= 0.288618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209853 5.710388
2 0.288652 7.854617
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.874245901033532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3464 %
Double Excitation Contribution : 9.6536 %
||T1||/||T2|| : 3.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874720 |
| 1 3 | 2 1 | 24 | | -0.317352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100837 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.089738 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092074 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116445 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064522 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.095166 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.083670 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190101
Printed all double excitations greater than 0.062140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1154 %
Double Excitation Contribution : 8.8846 %
||T1||/||T2|| : 3.2024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868954 |
| 3 1 | 2 4 | 17 | | 0.371663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079764 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077606 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096594 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.083759 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079931 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098666 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101393 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190909
Printed all double excitations greater than 0.059614
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210191 5.719589
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210190 5.719565
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.952707624828903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6900 %
Double Excitation Contribution : 9.3100 %
||T1||/||T2|| : 3.1211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.876278 |
| 1 3 | 2 1 | 24 | | -0.318351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.098898 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.087197 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090006 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114774 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064722 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.092910 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080546 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.061025
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.293711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2084635759 5.6725824588
2 0.2869540864 7.8084178969
3 0.2952616136 8.0344772106
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.954434204963405
@@ 3 2 -106.875943694462734
@@ 3 3 -106.867636167290414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4817 %
Double Excitation Contribution (+/-): 1.0357 % / 2.4825 %
||T1||/||T2|| : 5.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.894167 |
| 1 3 | 2 1 | 24 | | -0.347309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051646 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044609 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045769 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058745 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.048384 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042967 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043103 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.042862 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.040123 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7663 %
Double Excitation Contribution (+/-): 0.9992 % / 2.2345 %
||T1||/||T2|| : 5.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.884972 |
| 3 1 | 2 4 | 17 | | 0.395608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040630 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039532 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049231 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038766 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038693 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041305 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049243 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051303 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.037382 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044116 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9673 %
Double Excitation Contribution (+/-): 0.8765 % / 2.1562 %
||T1||/||T2|| : 5.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.308484 |
| 1 3 | 2 1 | 24 | | 0.849750 |
| 1 3 | 3 1 | 25 | | 0.317797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.039743 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.036938 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044442 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.038451 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.038917 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050560 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.035321 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034829
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= 0.295262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208478 5.672974
2 0.286948 7.808248
3 0.295275 8.034836
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.867622995329654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4817 %
Double Excitation Contribution (+/-): 1.0357 % / 2.4825 %
||T1||/||T2|| : 5.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.894165 |
| 1 3 | 2 1 | 24 | | -0.347315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051646 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044609 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045769 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058745 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.048384 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042967 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043103 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.042862 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.040122 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7638 %
Double Excitation Contribution (+/-): 1.0000 % / 2.2361 %
||T1||/||T2|| : 5.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.884970 |
| 3 1 | 2 4 | 17 | | 0.395600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040656 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039554 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049248 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038795 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038719 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041324 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049263 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051321 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.037402 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044134 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9673 %
Double Excitation Contribution (+/-): 0.8765 % / 2.1562 %
||T1||/||T2|| : 5.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.308496 |
| 1 3 | 2 1 | 24 | | 0.849749 |
| 1 3 | 3 1 | 25 | | 0.317799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.039743 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.036938 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044442 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.038451 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.038917 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050560 |
| 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.035321 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034829
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= 0.286948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208489 5.673275
2 0.286972 7.808893
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.875926231769384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4956 %
Double Excitation Contribution (+/-): 1.0308 % / 2.4736 %
||T1||/||T2|| : 5.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.894229 |
| 1 3 | 2 1 | 24 | | -0.347344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051554 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044480 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045660 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058662 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.048273 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042818 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042982 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.042747 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.039959 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039533 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7778 %
Double Excitation Contribution (+/-): 0.9951 % / 2.2271 %
||T1||/||T2|| : 5.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.885056 |
| 3 1 | 2 4 | 17 | | 0.395584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040500 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039428 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049151 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038638 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038597 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041224 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049170 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051206 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.037268 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044034 |
| 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035901
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208772 5.680965
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208774 5.681032
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.954123687182815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6444 %
Double Excitation Contribution (+/-): 0.9779 % / 2.3777 %
||T1||/||T2|| : 5.3667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.894654 |
| 1 3 | 2 1 | 24 | | -0.348267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.050530 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.043072 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044485 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057735 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.047053 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041228 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041687 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.041536 |
| 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038174 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038079 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.044929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036637
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.374776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2729094353 7.4262434973
2 0.2744689123 7.4686790276
3 0.3737765694 10.1709778393
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.889988345651972
@@ 4 2 -106.888428868561064
@@ 4 3 -106.789121211482964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7865 %
Double Excitation Contribution : 9.2135 %
||T1||/||T2|| : 3.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.616826 |
| 2 3 | 2 1 | 15 | | 0.253465 |
| 3 2 | 1 1 | 9 | | 0.616826 |
| 3 2 | 2 1 | 10 | | 0.253465 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063239 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061915 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061968 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079511 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069749 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.063239 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069749 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061915 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061968 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0058 %
Double Excitation Contribution : 8.9942 %
||T1||/||T2|| : 3.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.618327 |
| 2 3 | 2 1 | 15 | | 0.252288 |
| 3 2 | 1 1 | 9 | | -0.618331 |
| 3 2 | 2 1 | 10 | | -0.252290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063271 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.060977 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079003 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069882 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.063271 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069882 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060977 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190794
Printed all double excitations greater than 0.059981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8746 %
Double Excitation Contribution : 9.1254 %
||T1||/||T2|| : 3.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.262237 |
| 2 3 | 2 1 | 15 | | 0.614535 |
| 3 2 | 1 1 | 9 | | -0.262249 |
| 3 2 | 2 1 | 10 | | 0.614564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.063345 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069119 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.063342 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.062756 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078547 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069116 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.062753 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190656
Printed all double excitations greater than 0.060417
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= 0.373777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272913 7.426328
2 0.274474 7.468829
3 0.373779 10.171037
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.789119019780969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7865 %
Double Excitation Contribution : 9.2135 %
||T1||/||T2|| : 3.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.616826 |
| 2 3 | 2 1 | 15 | | 0.253465 |
| 3 2 | 1 1 | 9 | | 0.616826 |
| 3 2 | 2 1 | 10 | | 0.253465 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063239 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061915 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061968 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079511 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069749 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.063239 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069749 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061915 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061968 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0101 %
Double Excitation Contribution : 8.9899 %
||T1||/||T2|| : 3.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.618360 |
| 2 3 | 2 1 | 15 | | 0.252254 |
| 3 2 | 1 1 | 9 | | -0.618360 |
| 3 2 | 2 1 | 10 | | -0.252254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063255 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.060955 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078992 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069867 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.063255 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069867 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060955 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8746 %
Double Excitation Contribution : 9.1254 %
||T1||/||T2|| : 3.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.262236 |
| 2 3 | 2 1 | 15 | | 0.614536 |
| 3 2 | 1 1 | 9 | | -0.262248 |
| 3 2 | 2 1 | 10 | | 0.614564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.063345 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069119 |
| 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.063343 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.062756 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078547 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069116 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.062753 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190656
Printed all double excitations greater than 0.060417
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= 0.274474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273158 7.433020
2 0.274698 7.474907
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= 0.274698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273158 7.433007
2 0.274697 7.474895
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.888200444568994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1473 %
Double Excitation Contribution : 8.8527 %
||T1||/||T2|| : 3.2087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.618154 |
| 2 3 | 2 1 | 15 | | 0.253714 |
| 3 2 | 1 1 | 9 | | 0.618154 |
| 3 2 | 2 1 | 10 | | 0.253714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061406 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.060007 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060257 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078182 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068278 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.061406 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068278 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.060007 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060257 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190942
Printed all double excitations greater than 0.059507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3793 %
Double Excitation Contribution : 8.6207 %
||T1||/||T2|| : 3.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.619708 |
| 2 3 | 2 1 | 15 | | 0.252503 |
| 3 2 | 1 1 | 9 | | -0.619709 |
| 3 2 | 2 1 | 10 | | -0.252503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061459 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.059182 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077667 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068392 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.061459 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068392 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.059182 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058722
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273159 7.433047
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.889738312563679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1514 %
Double Excitation Contribution : 8.8486 %
||T1||/||T2|| : 3.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.618158 |
| 2 3 | 2 1 | 15 | | 0.253736 |
| 3 2 | 1 1 | 9 | | 0.618158 |
| 3 2 | 2 1 | 10 | | 0.253736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061381 |
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.059965 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060236 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078166 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068262 |
| 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.061381 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068262 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.059965 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060236 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059493
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.373331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2708404338 7.3699431038
2 0.2741490336 7.4599746842
3 0.3727858209 10.1440181992
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.892057347106174
@@ 4 2 -106.888748747305314
@@ 4 3 -106.790111960056592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0308 %
Double Excitation Contribution (+/-): 0.6906 % / 2.2786 %
||T1||/||T2|| : 5.7165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.631882 |
| 2 3 | 2 1 | 15 | | 0.269975 |
| 3 2 | 1 1 | 9 | | 0.631882 |
| 3 2 | 2 1 | 10 | | 0.269975 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040245 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034910 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034910 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.7228 % / 2.3660 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.637591 |
| 2 3 | 2 1 | 15 | | -0.260945 |
| 3 2 | 1 1 | 9 | | 0.637591 |
| 3 2 | 2 1 | 10 | | 0.260945 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041101 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.035374 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.035374 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6817 %
Double Excitation Contribution (+/-): 0.9576 % / 2.3607 %
||T1||/||T2|| : 5.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.280146 |
| 2 3 | 2 1 | 15 | | 0.627902 |
| 3 2 | 1 1 | 9 | | -0.280144 |
| 3 2 | 2 1 | 10 | | 0.627898 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.038540 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039474 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.038540 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036432
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= 0.372786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270836 7.369819
2 0.274145 7.459852
3 0.372781 10.143891
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.790116652626139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0308 %
Double Excitation Contribution (+/-): 0.6906 % / 2.2786 %
||T1||/||T2|| : 5.7165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.631883 |
| 2 3 | 2 1 | 15 | | 0.269972 |
| 3 2 | 1 1 | 9 | | 0.631883 |
| 3 2 | 2 1 | 10 | | 0.269972 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040245 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034910 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034910 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.7228 % / 2.3660 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.637591 |
| 2 3 | 2 1 | 15 | | -0.260945 |
| 3 2 | 1 1 | 9 | | 0.637591 |
| 3 2 | 2 1 | 10 | | 0.260945 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041101 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.035374 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.035374 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6817 %
Double Excitation Contribution (+/-): 0.9576 % / 2.3607 %
||T1||/||T2|| : 5.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.280141 |
| 2 3 | 2 1 | 15 | | 0.627904 |
| 3 2 | 1 1 | 9 | | -0.280140 |
| 3 2 | 2 1 | 10 | | 0.627900 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.038540 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039474 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.038540 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036432
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= 0.274145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271009 7.374532
2 0.274361 7.465745
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= 0.274361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271011 7.374577
2 0.274363 7.465790
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.888535036482494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1688 %
Double Excitation Contribution (+/-): 0.6562 % / 2.1750 %
||T1||/||T2|| : 5.8584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632333 |
| 2 3 | 2 1 | 15 | | 0.270096 |
| 3 2 | 1 1 | 9 | | 0.632333 |
| 3 2 | 2 1 | 10 | | 0.270096 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039511 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034104 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034104 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0505 %
Double Excitation Contribution (+/-): 0.6865 % / 2.2630 %
||T1||/||T2|| : 5.7362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.638142 |
| 2 3 | 2 1 | 15 | | -0.260887 |
| 3 2 | 1 1 | 9 | | 0.638141 |
| 3 2 | 2 1 | 10 | | 0.260887 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040360 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034567 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034567 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034348
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271011 7.374583
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 -106.891886826212257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1724 %
Double Excitation Contribution (+/-): 0.6553 % / 2.1724 %
||T1||/||T2|| : 5.8622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632347 |
| 2 3 | 2 1 | 15 | | 0.270102 |
| 3 2 | 1 1 | 9 | | 0.632347 |
| 3 2 | 2 1 | 10 | | 0.270102 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039485 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034083 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034083 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033631
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9442122313
Total MP2 energy: -107.1594474752
Total CC2 energy: -107.1641799254
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1876671 | 5.10668 | 41188.167 | 91.66 |
| ^1A1 | 2 | 0.2431864 | 6.61744 | 53373.244 | 92.59 |
| ^1A1 | 3 | 0.2492714 | 6.78302 | 54708.742 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1864484 | 5.07352 | 40920.696 | 96.69 |
| ^3A1 | 2 | 0.2382106 | 6.48204 | 52281.187 | 97.44 |
| ^3A1 | 3 | 0.2420740 | 6.58717 | 53129.092 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1765411 | 4.80393 | 38746.286 | 91.44 |
| ^1B1 | 2 | 0.2553697 | 6.94896 | 56047.165 | 91.97 |
| ^1B1 | 3 | 0.2678566 | 7.28875 | 58787.722 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1762215 | 4.79523 | 38676.150 | 96.90 |
| ^3B1 | 2 | 0.2543317 | 6.92072 | 55819.365 | 97.01 |
| ^3B1 | 3 | 0.2641456 | 7.18777 | 57973.266 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1765411 | 4.80393 | 38746.286 | 91.44 |
| ^1B2 | 2 | 0.2553697 | 6.94896 | 56047.165 | 91.97 |
| ^1B2 | 3 | 0.2678566 | 7.28875 | 58787.722 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1762215 | 4.79523 | 38676.150 | 96.90 |
| ^3B2 | 2 | 0.2543317 | 6.92072 | 55819.365 | 97.01 |
| ^3B2 | 3 | 0.2641456 | 7.18777 | 57973.266 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2431872 | 6.61746 | 53373.429 | 91.72 |
| ^1A2 | 2 | 0.2448018 | 6.66140 | 53727.780 | 92.12 |
| ^1A2 | 3 | 0.3416312 | 9.29626 | 74979.384 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2420742 | 6.58717 | 53129.139 | 97.28 |
| ^3A2 | 2 | 0.2442591 | 6.64663 | 53608.678 | 97.12 |
| ^3A2 | 3 | 0.3409032 | 9.27645 | 74819.611 | 97.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9765128273
2 ^1A1 -106.9209935285
3 ^1A1 -106.9149085524
1 ^3A1 -106.9777315137
2 ^3A1 -106.9259693076
3 ^3A1 -106.9221059698
1 ^1B1 -106.9876388568
2 ^1B1 -106.9088102485
3 ^1B1 -106.8963233521
1 ^3B1 -106.9879584185
2 ^3B1 -106.9098481828
3 ^3B1 -106.9000342885
1 ^1B2 -106.9876388568
2 ^1B2 -106.9088102485
3 ^1B2 -106.8963233521
1 ^3B2 -106.9879584185
2 ^3B2 -106.9098481828
3 ^3B2 -106.9000342885
1 ^1A2 -106.9209926863
2 ^1A2 -106.9193781454
3 ^1A2 -106.8225487121
1 ^3A2 -106.9221057543
2 ^3A2 -106.9199208151
3 ^3A2 -106.8232766890
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1641799254
Total CCSD energy: -107.1589684528
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2285922 | 6.22031 | 50170.197 | 95.40 |
| ^1A1 | 2 | 0.2731160 | 7.43186 | 59942.035 | 95.35 |
| ^1A1 | 3 | 0.2924894 | 7.95904 | 64193.998 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2251493 | 6.12662 | 49414.553 | 98.39 |
| ^3A1 | 2 | 0.2641953 | 7.18912 | 57984.175 | 98.62 |
| ^3A1 | 3 | 0.2698901 | 7.34408 | 59234.026 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2122551 | 5.77576 | 46584.620 | 95.10 |
| ^1B1 | 2 | 0.2900496 | 7.89265 | 63658.525 | 95.37 |
| ^1B1 | 3 | 0.2986432 | 8.12649 | 65544.599 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2098949 | 5.71153 | 46066.609 | 98.40 |
| ^3B1 | 2 | 0.2874916 | 7.82305 | 63097.123 | 98.47 |
| ^3B1 | 3 | 0.2937111 | 7.99229 | 64462.144 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2122551 | 5.77576 | 46584.620 | 95.10 |
| ^1B2 | 2 | 0.2900496 | 7.89265 | 63658.525 | 95.37 |
| ^1B2 | 3 | 0.2986432 | 8.12649 | 65544.599 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2098949 | 5.71153 | 46066.609 | 98.40 |
| ^3B2 | 2 | 0.2874916 | 7.82305 | 63097.123 | 98.47 |
| ^3B2 | 3 | 0.2937111 | 7.99229 | 64462.144 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2731159 | 7.43186 | 59942.009 | 95.01 |
| ^1A2 | 2 | 0.2744301 | 7.46762 | 60230.436 | 95.29 |
| ^1A2 | 3 | 0.3747764 | 10.19818 | 82253.911 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2698851 | 7.34395 | 59232.934 | 98.53 |
| ^3A2 | 2 | 0.2738730 | 7.45246 | 60108.169 | 98.45 |
| ^3A2 | 3 | 0.3733305 | 10.15884 | 81936.575 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9303762122
2 ^1A1 -106.8858524419
3 ^1A1 -106.8664790723
1 ^3A1 -106.9338191821
2 ^3A1 -106.8947731084
3 ^3A1 -106.8890783690
1 ^1B1 -106.9467133029
2 ^1B1 -106.8689188686
3 ^1B1 -106.8603252819
1 ^3B1 -106.9490735355
2 ^3B1 -106.8714768048
3 ^3B1 -106.8652573122
1 ^1B2 -106.9467133029
2 ^1B2 -106.8689188686
3 ^1B2 -106.8603252819
1 ^3B2 -106.9490735355
2 ^3B2 -106.8714768048
3 ^3B2 -106.8652573122
1 ^1A2 -106.8858525604
2 ^1A2 -106.8845383911
3 ^1A2 -106.7841920551
1 ^3A2 -106.8890833469
2 ^3A2 -106.8850954790
3 ^3A2 -106.7856379457
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1589684528
Total CC3 energy: -107.1628977809
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2245806 | 6.11115 | 49289.735 | 90.56 |
| ^1A1 | 2 | 0.2731574 | 7.43299 | 59951.119 | 91.93 |
| ^1A1 | 3 | 0.2874717 | 7.82250 | 63092.744 | 89.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2223216 | 6.04968 | 48793.945 | 96.25 |
| ^3A1 | 2 | 0.2661864 | 7.24330 | 58421.157 | 97.34 |
| ^3A1 | 3 | 0.2710198 | 7.37482 | 59481.970 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2101902 | 5.71957 | 46131.407 | 90.69 |
| ^1B1 | 2 | 0.2886519 | 7.85462 | 63351.764 | 91.12 |
| ^1B1 | 3 | 0.2996305 | 8.15336 | 65761.300 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2087741 | 5.68103 | 45820.617 | 96.64 |
| ^3B1 | 2 | 0.2869715 | 7.80889 | 62982.974 | 96.78 |
| ^3B1 | 3 | 0.2952748 | 8.03484 | 64805.324 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2101902 | 5.71957 | 46131.407 | 90.69 |
| ^1B2 | 2 | 0.2886519 | 7.85462 | 63351.764 | 91.12 |
| ^1B2 | 3 | 0.2996305 | 8.15336 | 65761.300 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2087741 | 5.68103 | 45820.617 | 96.64 |
| ^3B2 | 2 | 0.2869715 | 7.80889 | 62982.974 | 96.78 |
| ^3B2 | 3 | 0.2952748 | 8.03484 | 64805.324 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2731595 | 7.43305 | 59951.573 | 91.15 |
| ^1A2 | 2 | 0.2746973 | 7.47489 | 60289.096 | 91.38 |
| ^1A2 | 3 | 0.3737788 | 10.17104 | 82034.955 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2710110 | 7.37458 | 59480.029 | 97.17 |
| ^3A2 | 2 | 0.2743627 | 7.46579 | 60215.662 | 97.05 |
| ^3A2 | 3 | 0.3727811 | 10.14389 | 81816.000 | 96.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9383172211
2 ^1A1 -106.8897403826
3 ^1A1 -106.8754260863
1 ^3A1 -106.9405762088
2 ^3A1 -106.8967114000
3 ^3A1 -106.8918779797
1 ^1B1 -106.9527076248
2 ^1B1 -106.8742459010
3 ^1B1 -106.8632672477
1 ^3B1 -106.9541236872
2 ^3B1 -106.8759262318
3 ^3B1 -106.8676229953
1 ^1B2 -106.9527076248
2 ^1B2 -106.8742459010
3 ^1B2 -106.8632672477
1 ^3B2 -106.9541236872
2 ^3B2 -106.8759262318
3 ^3B2 -106.8676229953
1 ^1A2 -106.8897383126
2 ^1A2 -106.8882004446
3 ^1A2 -106.7891190198
1 ^3A2 -106.8918868262
2 ^3A2 -106.8885350365
3 ^3A2 -106.7901166526
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 982.074 136.154
Date and time (Linux) : Wed Oct 9 16:44:31 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 22 seconds
Total wall time used in DALTON: 2 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 16:44:31 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink