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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 16:46:23 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=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: 0.04 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 16:46:23 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
-Implicit frozen core calculation
-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 : 0.033 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 16:46:23 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 16:46:23 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1067
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4536
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1545244548137532
Iter. 1: Coupled cluster CC2 energy : -107.1542546672798295
Iter. 2: Coupled cluster CC2 energy : -107.1575973508003301
Iter. 3: Coupled cluster CC2 energy : -107.1590853227963862
Iter. 4: Coupled cluster CC2 energy : -107.1592187179501963
Iter. 5: Coupled cluster CC2 energy : -107.1592155316859873
Iter. 6: Coupled cluster CC2 energy : -107.1592314618366117
Iter. 7: Coupled cluster CC2 energy : -107.1592388342091340
Iter. 8: Coupled cluster CC2 energy : -107.1592378536197714
Iter. 9: Coupled cluster CC2 energy : -107.1592374446772880
Iter. 10: Coupled cluster CC2 energy : -107.1592372916262406
Iter. 11: Coupled cluster CC2 energy : -107.1592369402922031
Iter. 12: Coupled cluster CC2 energy : -107.1592368256744550
Iter. 13: Coupled cluster CC2 energy : -107.1592368583945643
Iter. 14: Coupled cluster CC2 energy : -107.1592368714763523
Iter. 15: Coupled cluster CC2 energy : -107.1592368905687636
Iter. 16: Coupled cluster CC2 energy : -107.1592369019119673
Iter. 17: Coupled cluster CC2 energy : -107.1592369032221512
CC2 energy converged to within 0.10D-07 is -107.159236903222
Final 2-norm of the CC vector function: 3.90605799D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9442122313
Total MP2 energy: -107.1545244548
Total CC2 energy: -107.1592369032
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1880049891 5.1158759925
2 0.2433394456 6.6216031467
3 0.2494245561 6.7871874277
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.971231914095256
@@ 1 2 -106.915897457658588
@@ 1 3 -106.909812347113331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6699 %
Double Excitation Contribution : 8.3301 %
||T1||/||T2|| : 3.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.897964 |
| 1 1 | 2 2 | 14 | | -0.283018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.107212 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.075409 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.079622 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.074786 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.092071 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.060572 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.079622 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.074786 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.092071 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.060572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191489
Printed all double excitations greater than 0.057724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5888 %
Double Excitation Contribution : 7.4112 %
||T1||/||T2|| : 3.5345
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 | 25 | | 0.642340 |
| 2 2 | 2 1 | 26 | | 0.213060 |
| 3 3 | 1 1 | 30 | | -0.642340 |
| 3 3 | 2 1 | 31 | | -0.213060 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061210 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061210 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.064473 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.074380 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074224 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062474 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062474 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.064473 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074380 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8774 %
Double Excitation Contribution : 9.1226 %
||T1||/||T2|| : 3.1562
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 | 25 | | 0.652544 |
| 3 3 | 1 1 | 30 | | 0.652544 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.060714 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.060714 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.066533 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.072234 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073808 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.113974 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.061433 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.063016 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.061433 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.063016 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.066533 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.072234 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1867611359 5.0820290257
2 0.2383752399 6.4865202381
3 0.2422281530 6.5913633388
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.972475767276293
@@ 1 2 -106.920861663358167
@@ 1 3 -106.917008750185175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6942 %
Double Excitation Contribution (+/-): 1.2325 % / 2.0733 %
||T1||/||T2|| : 5.4083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.915340 |
| 1 1 | 2 2 | 14 | | -0.300034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051334 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038753 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040118 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.037721 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043459 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.046836 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040118 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.037721 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043459 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.046836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4444 %
Double Excitation Contribution (+/-): 1.1485 % / 1.4071 %
||T1||/||T2|| : 6.1749
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 | 25 | | 0.646044 |
| 2 2 | 2 1 | 26 | | 0.239556 |
| 3 3 | 1 1 | 30 | | 0.646044 |
| 3 3 | 2 1 | 31 | | 0.239556 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035282 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.050193 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2798 %
Double Excitation Contribution (+/-): 0.7677 % / 1.9525 %
||T1||/||T2|| : 5.9802
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 | 25 | | -0.654216 |
| 2 2 | 2 1 | 26 | | -0.225956 |
| 3 3 | 1 1 | 30 | | 0.654216 |
| 3 3 | 2 1 | 31 | | 0.225956 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036386 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.055982 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1766695609 4.8074233000
2 0.2557102338 6.9582294197
3 0.2679453488 7.2911638323
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.982567342315789
@@ 2 2 -106.903526669372368
@@ 2 3 -106.891291554466122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4437 %
Double Excitation Contribution : 8.5563 %
||T1||/||T2|| : 3.2691
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 | 11 | | 0.895501 |
| 1 2 | 2 1 | 12 | | -0.286597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.093914 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.089332 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103356 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065680 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.078965 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089579 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.075009 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090258 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.059172 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9728 %
Double Excitation Contribution : 8.0272 %
||T1||/||T2|| : 3.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.903180 |
| 2 1 | 2 2 | 7 | | 0.307553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.085955 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071846 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.092063 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060382 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.078249 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.068827 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.090280 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101910 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.075053 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.191805
Printed all double excitations greater than 0.056664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3492 %
Double Excitation Contribution : 7.6508 %
||T1||/||T2|| : 3.4743
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 | 11 | | 0.251293 |
| 1 2 | 2 1 | 12 | | 0.877488 |
| 1 2 | 3 1 | 13 | | 0.257274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.078143 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064861 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.084959 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.071280 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.099126 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065290 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.071294 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.060889 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.083045 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055320
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1763405114 4.7984694062
2 0.2546613677 6.9296883191
3 0.2642280496 7.1900109760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.982896391869929
@@ 2 2 -106.904575535550492
@@ 2 3 -106.895008853647496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9022 %
Double Excitation Contribution (+/-): 0.9802 % / 2.1175 %
||T1||/||T2|| : 5.5929
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 | 11 | | 0.915964 |
| 1 2 | 2 1 | 12 | | -0.309235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.043709 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.041425 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052616 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.035443 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.040306 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045542 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.038301 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042703 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046127 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0080 %
Double Excitation Contribution (+/-): 1.0011 % / 1.9909 %
||T1||/||T2|| : 5.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.920782 |
| 2 1 | 2 2 | 7 | | 0.327367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037844 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.034828 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.042883 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.046381 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.036342 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039767 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.035001 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042444 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045919 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051032 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2165 %
Double Excitation Contribution (+/-): 0.8830 % / 1.9006 %
||T1||/||T2|| : 5.9098
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 | 11 | | 0.272090 |
| 1 2 | 2 1 | 12 | | 0.884885 |
| 1 2 | 3 1 | 13 | | 0.275188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.039327 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.039367 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.035273 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.046178 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.035632 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036664 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041621 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.036065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1766695609 4.8074233000
2 0.2557102338 6.9582294197
3 0.2679453488 7.2911638323
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.982567342315789
@@ 3 2 -106.903526669372368
@@ 3 3 -106.891291554466122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4437 %
Double Excitation Contribution : 8.5563 %
||T1||/||T2|| : 3.2691
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 | 13 | | 0.895501 |
| 1 3 | 2 1 | 14 | | -0.286597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.078965 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.075009 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090258 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.059172 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.093914 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.089332 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103356 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065680 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089579 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9728 %
Double Excitation Contribution : 8.0272 %
||T1||/||T2|| : 3.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.903180 |
| 3 1 | 2 2 | 7 | | 0.307553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.078249 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.068827 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.090280 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060373 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.085955 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071846 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.092063 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060382 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101910 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.075053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.191805
Printed all double excitations greater than 0.056664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3492 %
Double Excitation Contribution : 7.6508 %
||T1||/||T2|| : 3.4743
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 | 13 | | 0.251293 |
| 1 3 | 2 1 | 14 | | 0.877488 |
| 1 3 | 3 1 | 15 | | 0.257274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.078143 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064861 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.071294 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.060889 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.083045 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.058891 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.084959 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.071280 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.099126 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055320
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1763405114 4.7984694062
2 0.2546613677 6.9296883191
3 0.2642280496 7.1900109760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.982896391869929
@@ 3 2 -106.904575535550492
@@ 3 3 -106.895008853647496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9022 %
Double Excitation Contribution (+/-): 0.9802 % / 2.1175 %
||T1||/||T2|| : 5.5929
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 | 13 | | 0.915964 |
| 1 3 | 2 1 | 14 | | -0.309235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.040306 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.038301 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046127 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.043709 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.041425 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052616 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045542 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.041671 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.035443 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0080 %
Double Excitation Contribution (+/-): 1.0011 % / 1.9909 %
||T1||/||T2|| : 5.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.920782 |
| 3 1 | 2 2 | 7 | | 0.327367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039767 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.035001 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045919 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037844 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.034828 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042883 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.046381 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051032 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038434 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.036342 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.042444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2165 %
Double Excitation Contribution (+/-): 0.8830 % / 1.9006 %
||T1||/||T2|| : 5.9098
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 | 13 | | 0.272090 |
| 1 3 | 2 1 | 14 | | 0.884885 |
| 1 3 | 3 1 | 15 | | 0.275188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.039327 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.035632 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041621 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.039367 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.035273 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.046178 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.036065 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2433402943 6.6216262413
2 0.2449528404 6.6655058539
3 0.3418226486 9.3014674237
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.915896608944990
@@ 4 2 -106.914284062806146
@@ 4 3 -106.817414254586168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7215 %
Double Excitation Contribution : 8.2785 %
||T1||/||T2|| : 3.3286
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 | 10 | | 0.639314 |
| 2 3 | 2 1 | 11 | | 0.212057 |
| 3 2 | 1 1 | 5 | | 0.639335 |
| 3 2 | 2 1 | 6 | | 0.212065 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.067384 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.057680 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072208 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.060935 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.060928 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.060937 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063862 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.060926 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063860 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.067382 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.057678 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.072206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1215 %
Double Excitation Contribution : 7.8785 %
||T1||/||T2|| : 3.4195
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 | 10 | | 0.641459 |
| 2 3 | 2 1 | 11 | | 0.210469 |
| 3 2 | 1 1 | 5 | | -0.641407 |
| 3 2 | 2 1 | 6 | | -0.210453 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.059835 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071956 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.059841 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.061192 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.059836 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064093 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061197 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.064097 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059841 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7813 %
Double Excitation Contribution : 8.2187 %
||T1||/||T2|| : 3.3418
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 | 10 | | -0.210657 |
| 2 3 | 2 1 | 11 | | 0.639472 |
| 3 2 | 1 1 | 5 | | -0.210681 |
| 3 2 | 2 1 | 6 | | 0.639544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.061043 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071157 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.057464 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063572 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.057477 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.062294 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.057459 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.063565 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.061037 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.057471 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.062289 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191605
Printed all double excitations greater than 0.057337
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422283706 6.5913692587
2 0.2444167246 6.6509173996
3 0.3410946531 9.2816576575
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.917008532632636
@@ 4 2 -106.914820178651908
@@ 4 3 -106.818142250121014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2799 %
Double Excitation Contribution (+/-): 0.7677 % / 1.9525 %
||T1||/||T2|| : 5.9802
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 | 10 | | 0.654224 |
| 2 3 | 2 1 | 11 | | 0.225955 |
| 3 2 | 1 1 | 5 | | 0.654210 |
| 3 2 | 2 1 | 6 | | 0.225950 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036513 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1169 %
Double Excitation Contribution (+/-): 0.7939 % / 2.0892 %
||T1||/||T2|| : 5.8038
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 | 10 | | -0.658039 |
| 2 3 | 2 1 | 11 | | -0.217299 |
| 3 2 | 1 1 | 5 | | 0.658090 |
| 3 2 | 2 1 | 6 | | 0.217315 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.033994 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037165 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.033991 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0126 %
Double Excitation Contribution (+/-): 0.9221 % / 2.0652 %
||T1||/||T2|| : 5.6986
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 | 10 | | -0.224948 |
| 2 3 | 2 1 | 11 | | 0.653091 |
| 3 2 | 1 1 | 5 | | -0.224903 |
| 3 2 | 2 1 | 6 | | 0.652950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.035695 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.035703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034568
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1592369032221512
Iter. 1: Coupled cluster CCSD energy : -107.1507103084472448
Iter. 2: Coupled cluster CCSD energy : -107.1530297380439549
Iter. 3: Coupled cluster CCSD energy : -107.1545353372878395
Iter. 4: Coupled cluster CCSD energy : -107.1543892442129646
Iter. 5: Coupled cluster CCSD energy : -107.1543124275077759
Iter. 6: Coupled cluster CCSD energy : -107.1542750413902638
Iter. 7: Coupled cluster CCSD energy : -107.1542590089059672
Iter. 8: Coupled cluster CCSD energy : -107.1542552490584370
Iter. 9: Coupled cluster CCSD energy : -107.1542563180265120
Iter. 10: Coupled cluster CCSD energy : -107.1542565983741468
Iter. 11: Coupled cluster CCSD energy : -107.1542568616215618
Iter. 12: Coupled cluster CCSD energy : -107.1542568614009241
CCSD energy converged to within 0.10D-07 is -107.154256861401
Final 2-norm of the CC vector function: 2.86411626D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1592369032
Total CCSD energy: -107.1542568614
+--------------------------------------------+
! 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: 1334
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 0.2289070489 6.2288776561
2 0.2732692268 7.4360339239
3 0.2926100349 7.9623240840
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.925349812496194
@@ 1 2 -106.880987634577409
@@ 1 3 -106.861646826478193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4026 %
Double Excitation Contribution : 4.5974 %
||T1||/||T2|| : 4.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.895951 |
| 1 1 | 2 2 | 14 | | -0.336758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.072407 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070597 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.044393 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.065176 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050967 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.044393 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.065176 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3464 %
Double Excitation Contribution : 4.6536 %
||T1||/||T2|| : 4.5264
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 | 25 | | 0.634203 |
| 2 2 | 2 1 | 26 | | 0.254663 |
| 3 3 | 1 1 | 30 | | -0.634203 |
| 3 3 | 2 1 | 31 | | -0.254663 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.053276 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064060 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046265 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.053276 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064060 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.046265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1089 %
Double Excitation Contribution : 4.8911 %
||T1||/||T2|| : 4.4097
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 | 25 | | 0.664124 |
| 3 3 | 1 1 | 30 | | 0.664124 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.048584 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.061271 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.047825 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.060522 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.046754 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.046754 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.048584 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061271 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044232
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.2254308472 6.1342853967
2 0.2643798124 7.1941406538
3 0.2700537964 7.3485376125
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.928826014174177
@@ 1 2 -106.889877048957274
@@ 1 3 -106.884203064953468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.4951 % / 1.1132 %
||T1||/||T2|| : 7.8215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894865 |
| 1 1 | 2 2 | 14 | | -0.351836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.032759 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035198 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027489 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.032689 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025534 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027489 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.032689 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6230 %
Double Excitation Contribution (+/-): 0.5317 % / 0.8454 %
||T1||/||T2|| : 8.4628
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 | 25 | | 0.623164 |
| 2 2 | 2 1 | 26 | | 0.282114 |
| 3 3 | 1 1 | 30 | | 0.623164 |
| 3 3 | 2 1 | 31 | | 0.282114 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.025186 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.025324 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.025186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5295 %
Double Excitation Contribution (+/-): 0.3258 % / 1.1447 %
||T1||/||T2|| : 8.1856
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 | 25 | | -0.637301 |
| 2 2 | 2 1 | 26 | | -0.269986 |
| 3 3 | 1 1 | 30 | | 0.637301 |
| 3 3 | 2 1 | 31 | | 0.269986 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026369 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.029833 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025437 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025437 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2123700967 5.7788842950
2 0.2903780348 7.9015882716
3 0.2987072009 8.1282364094
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.941886764739039
@@ 2 2 -106.863878826583218
@@ 2 3 -106.855549660521163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1025 %
Double Excitation Contribution : 4.8975 %
||T1||/||T2|| : 4.4066
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 | 11 | | 0.896284 |
| 1 2 | 2 1 | 12 | | -0.332221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.052121 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.057286 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.083313 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065579 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.057435 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.045435 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.065461 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.050318 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3752 %
Double Excitation Contribution : 4.6248 %
||T1||/||T2|| : 4.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.891679 |
| 2 1 | 2 2 | 7 | | 0.373414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.046765 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.045604 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.066484 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050871 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.063951 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.068068 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069144 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3791 %
Double Excitation Contribution : 4.6209 %
||T1||/||T2|| : 4.5432
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 | 11 | | 0.295588 |
| 1 2 | 2 1 | 12 | | 0.860867 |
| 1 2 | 3 1 | 13 | | 0.308091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.049102 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052361 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.049237 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.049403 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.079500 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064714 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.059603 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.049649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2099953388 5.7142638451
2 0.2878173421 7.8319082771
3 0.2937765374 7.9940662314
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.944261522648844
@@ 2 2 -106.866439519339593
@@ 2 3 -106.860480323988185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3985 %
Double Excitation Contribution (+/-): 0.4033 % / 1.1982 %
||T1||/||T2|| : 7.8385
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 | 11 | | 0.898344 |
| 1 2 | 2 1 | 12 | | -0.363159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.026954 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.041011 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.032747 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.028493 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.027394 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.033033 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.027012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4740 %
Double Excitation Contribution (+/-): 0.4120 % / 1.1140 %
||T1||/||T2|| : 8.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.890869 |
| 2 1 | 2 2 | 7 | | 0.395451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.025018 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032319 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025166 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.026902 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032137 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.033372 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034729 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4990 %
Double Excitation Contribution (+/-): 0.3716 % / 1.1294 %
||T1||/||T2|| : 8.1007
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 | 11 | | 0.328805 |
| 1 2 | 2 1 | 12 | | 0.848303 |
| 1 2 | 3 1 | 13 | | 0.323306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.024588 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025903 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.036448 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031367 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.029739 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
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: 1176
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 0.2123700967 5.7788842950
2 0.2903780348 7.9015882716
3 0.2987072009 8.1282364094
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.941886764739039
@@ 3 2 -106.863878826583218
@@ 3 3 -106.855549660521163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1025 %
Double Excitation Contribution : 4.8975 %
||T1||/||T2|| : 4.4066
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 | 13 | | 0.896284 |
| 1 3 | 2 1 | 14 | | -0.332221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.045435 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.065461 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.050318 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.052121 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.057286 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.083313 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065579 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.057435 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3752 %
Double Excitation Contribution : 4.6248 %
||T1||/||T2|| : 4.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.891679 |
| 3 1 | 2 2 | 7 | | 0.373414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.063951 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050182 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.046765 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.045604 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.066484 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050871 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.068068 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3791 %
Double Excitation Contribution : 4.6209 %
||T1||/||T2|| : 4.5432
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 | 13 | | 0.295588 |
| 1 3 | 2 1 | 14 | | 0.860867 |
| 1 3 | 3 1 | 15 | | 0.308091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.049102 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052361 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.059603 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.049649 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.049237 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.049403 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.079500 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042993
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2099953388 5.7142638451
2 0.2878173421 7.8319082771
3 0.2937765374 7.9940662314
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.944261522648844
@@ 3 2 -106.866439519339608
@@ 3 3 -106.860480323988185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3985 %
Double Excitation Contribution (+/-): 0.4033 % / 1.1982 %
||T1||/||T2|| : 7.8385
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 | 13 | | 0.898344 |
| 1 3 | 2 1 | 14 | | -0.363159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.033033 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.026954 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.041011 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.032747 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.028493 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.027012 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.027394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4740 %
Double Excitation Contribution (+/-): 0.4120 % / 1.1140 %
||T1||/||T2|| : 8.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.890869 |
| 3 1 | 2 2 | 7 | | 0.395451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032137 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025125 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025018 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032319 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025166 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.033372 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034729 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.026902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4990 %
Double Excitation Contribution (+/-): 0.3716 % / 1.1294 %
||T1||/||T2|| : 8.1007
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 | 13 | | 0.328805 |
| 1 3 | 2 1 | 14 | | 0.848303 |
| 1 3 | 3 1 | 15 | | 0.323306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.024588 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025903 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.029739 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024622 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.036448 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
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: 1066
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 0.2732690871 7.4360301227
2 0.2745855709 7.4718534675
3 0.3749635268 10.2032765915
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.880987774266615
@@ 4 2 -106.879671290528407
@@ 4 3 -106.779293334638126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0065 %
Double Excitation Contribution : 4.9935 %
||T1||/||T2|| : 4.3619
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 | 10 | | 0.633075 |
| 2 3 | 2 1 | 11 | | 0.254201 |
| 3 2 | 1 1 | 5 | | 0.633075 |
| 3 2 | 2 1 | 6 | | 0.254201 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058314 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.045868 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047353 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047353 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058314 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.045868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2894 %
Double Excitation Contribution : 4.7106 %
||T1||/||T2|| : 4.4976
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 | 10 | | 0.634373 |
| 2 3 | 2 1 | 11 | | 0.253834 |
| 3 2 | 1 1 | 5 | | -0.634378 |
| 3 2 | 2 1 | 6 | | -0.253836 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.057471 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.045689 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047130 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047130 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.057470 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.045689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1378 %
Double Excitation Contribution : 4.8622 %
||T1||/||T2|| : 4.4234
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 | 10 | | -0.267260 |
| 2 3 | 2 1 | 11 | | 0.629096 |
| 3 2 | 1 1 | 5 | | -0.267271 |
| 3 2 | 2 1 | 6 | | 0.629123 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.058364 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.044969 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.047802 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.047800 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.058361 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.044967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.2700487017 7.3483989787
2 0.2740333069 7.4568256015
3 0.3735162466 10.1638940949
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.884208159652189
@@ 4 2 -106.880223554461423
@@ 4 3 -106.780740614800678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5294 %
Double Excitation Contribution (+/-): 0.3258 % / 1.1448 %
||T1||/||T2|| : 8.1854
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 | 10 | | 0.637299 |
| 2 3 | 2 1 | 11 | | 0.269986 |
| 3 2 | 1 1 | 5 | | 0.637299 |
| 3 2 | 2 1 | 6 | | 0.269986 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028753 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4468 %
Double Excitation Contribution (+/-): 0.3367 % / 1.2165 %
||T1||/||T2|| : 7.9614
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 | 10 | | -0.644062 |
| 2 3 | 2 1 | 11 | | -0.259151 |
| 3 2 | 1 1 | 5 | | 0.644063 |
| 3 2 | 2 1 | 6 | | 0.259151 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.029535 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4161 %
Double Excitation Contribution (+/-): 0.3865 % / 1.1974 %
||T1||/||T2|| : 7.8825
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 | 10 | | -0.286036 |
| 2 3 | 2 1 | 11 | | 0.631694 |
| 3 2 | 1 1 | 5 | | -0.286035 |
| 3 2 | 2 1 | 6 | | 0.631690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028560 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025171
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1542568614009241
Iter. 1: Coupled cluster CC3 energy : -107.1584907412344165
Iter. 2: Coupled cluster CC3 energy : -107.1579301052094024
Iter. 3: Coupled cluster CC3 energy : -107.1580747690908879
Iter. 4: Coupled cluster CC3 energy : -107.1581328517524554
Iter. 5: Coupled cluster CC3 energy : -107.1581487571221203
Iter. 6: Coupled cluster CC3 energy : -107.1581477768800426
Iter. 7: Coupled cluster CC3 energy : -107.1581474104908409
Iter. 8: Coupled cluster CC3 energy : -107.1581474250899646
Iter. 9: Coupled cluster CC3 energy : -107.1581473782591161
Iter. 10: Coupled cluster CC3 energy : -107.1581474478373366
Iter. 11: Coupled cluster CC3 energy : -107.1581474548068087
CC3 energy converged to within 0.10D-07 is -107.158147454807
Final 2-norm of the CC vector function: 1.19876751D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1542568614
Total CC3 energy: -107.1581474548
+--------------------------------------------+
! 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: 1334
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= 0.292610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2245134708 6.1093223154
2 0.2732710556 7.4360836863
3 0.2875660941 7.8250714723
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.933633983963702
@@ 1 2 -106.884876399246380
@@ 1 3 -106.870581360705486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2230 %
Double Excitation Contribution : 9.7770 %
||T1||/||T2|| : 3.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.874410 |
| 1 1 | 2 2 | 14 | | -0.316875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.114007 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070309 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.086175 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.085462 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103406 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.086175 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.085462 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189972
Printed all double excitations greater than 0.062536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8799 %
Double Excitation Contribution : 8.1201 %
||T1||/||T2|| : 3.3638
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 | 25 | | 0.620953 |
| 2 2 | 2 1 | 26 | | 0.253909 |
| 3 3 | 1 1 | 30 | | -0.620953 |
| 3 3 | 2 1 | 31 | | -0.253909 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061982 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061982 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.059436 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082638 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085148 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062489 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062489 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.059436 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082638 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5417 %
Double Excitation Contribution : 10.4583 %
||T1||/||T2|| : 2.9261
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 | 25 | | 0.641220 |
| 3 3 | 1 1 | 30 | | 0.641220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081471 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084579 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.120039 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074330 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071983 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074330 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071983 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081471 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.189253
Printed all double excitations greater than 0.064679
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= 0.287566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224543 6.110127
2 0.273284 7.436445
3 0.287599 7.825959
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.870548750708068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2515 %
Double Excitation Contribution : 9.7485 %
||T1||/||T2|| : 3.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.874550 |
| 1 1 | 2 2 | 14 | | -0.316918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.113836 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070325 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085934 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.085274 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103263 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085934 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.085274 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190002
Printed all double excitations greater than 0.062445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8941 %
Double Excitation Contribution : 8.1059 %
||T1||/||T2|| : 3.3670
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 | 25 | | 0.621017 |
| 2 2 | 2 1 | 26 | | 0.253904 |
| 3 3 | 1 1 | 30 | | -0.621017 |
| 3 3 | 2 1 | 31 | | -0.253904 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061894 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061894 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.059341 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082534 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085085 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062421 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062421 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.059341 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082534 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191723
Printed all double excitations greater than 0.056942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5718 %
Double Excitation Contribution : 10.4282 %
||T1||/||T2|| : 2.9308
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 | 25 | | 0.641328 |
| 3 3 | 1 1 | 30 | | 0.641328 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081332 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084497 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.119734 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074165 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071890 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074165 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071890 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081332 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.189285
Printed all double excitations greater than 0.064585
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= 0.273284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224635 6.112641
2 0.273310 7.437143
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.884837460816271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3300 %
Double Excitation Contribution : 9.6700 %
||T1||/||T2|| : 3.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.874924 |
| 1 1 | 2 2 | 14 | | -0.317102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.113368 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070380 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085268 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.084740 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102858 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085268 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.084740 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.190084
Printed all double excitations greater than 0.062193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9354 %
Double Excitation Contribution : 8.0646 %
||T1||/||T2|| : 3.3764
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 | 25 | | 0.621171 |
| 2 2 | 2 1 | 26 | | 0.253930 |
| 3 3 | 1 1 | 30 | | -0.621171 |
| 3 3 | 2 1 | 31 | | -0.253930 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061641 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061641 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.059069 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082219 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084898 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062222 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062222 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.059069 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082219 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191766
Printed all double excitations greater than 0.056796
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224925 6.120532
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224925 6.120515
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 -106.933222650656560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5811 %
Double Excitation Contribution : 9.4189 %
||T1||/||T2|| : 3.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.875929 |
| 1 1 | 2 2 | 14 | | -0.318181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.111833 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070523 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.083108 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.083014 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101532 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.083108 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.083014 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.270054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2223928076 6.0516161341
2 0.2663535883 7.2478498261
3 0.2711693718 7.3788939624
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.935754647172161
@@ 1 2 -106.891793866538748
@@ 1 3 -106.886978082992528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1478 %
Double Excitation Contribution (+/-): 1.4642 % / 2.3880 %
||T1||/||T2|| : 4.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.891786 |
| 1 1 | 2 2 | 14 | | -0.336473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052168 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041420 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.042938 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040810 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042672 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047190 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052277 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041420 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.042938 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040810 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042672 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047190 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3411 %
Double Excitation Contribution (+/-): 1.2737 % / 1.3852 %
||T1||/||T2|| : 6.0506
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 | 25 | | 0.621505 |
| 2 2 | 2 1 | 26 | | 0.280852 |
| 3 3 | 1 1 | 30 | | 0.621505 |
| 3 3 | 2 1 | 31 | | 0.280852 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034938 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.051490 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035238 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032846 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035238 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032846 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1771 %
Double Excitation Contribution (+/-): 0.6541 % / 2.1687 %
||T1||/||T2|| : 5.8673
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 | 25 | | -0.632707 |
| 2 2 | 2 1 | 26 | | -0.269270 |
| 3 3 | 1 1 | 30 | | 0.632707 |
| 3 3 | 2 1 | 31 | | 0.269270 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036475 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.055714 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038151 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037112 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038151 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037112 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033603
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= 0.271169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222404 6.051927
2 0.266362 7.248084
3 0.271178 7.379127
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 -106.886969513270785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1478 %
Double Excitation Contribution (+/-): 1.4642 % / 2.3880 %
||T1||/||T2|| : 4.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.891786 |
| 1 1 | 2 2 | 14 | | -0.336473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052168 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041420 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.042938 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040810 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042672 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047190 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052277 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041420 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.042938 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040810 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042672 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047190 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3411 %
Double Excitation Contribution (+/-): 1.2737 % / 1.3852 %
||T1||/||T2|| : 6.0506
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 | 25 | | 0.621505 |
| 2 2 | 2 1 | 26 | | 0.280852 |
| 3 3 | 1 1 | 30 | | 0.621505 |
| 3 3 | 2 1 | 31 | | 0.280852 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034938 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.051490 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035238 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032846 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035238 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032846 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1771 %
Double Excitation Contribution (+/-): 0.6541 % / 2.1687 %
||T1||/||T2|| : 5.8673
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 | 25 | | -0.632707 |
| 2 2 | 2 1 | 26 | | -0.269270 |
| 3 3 | 1 1 | 30 | | 0.632707 |
| 3 3 | 2 1 | 31 | | 0.269270 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036475 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.055714 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038151 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037112 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038151 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037112 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033603
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= 0.266362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222419 6.052342
2 0.266360 7.248030
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 -106.891787255210971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1568 %
Double Excitation Contribution (+/-): 1.4604 % / 2.3828 %
||T1||/||T2|| : 5.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.891837 |
| 1 1 | 2 2 | 14 | | -0.336470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052099 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041339 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.042855 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040745 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042606 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047139 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052224 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041339 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.042855 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040745 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042606 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047139 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3453 %
Double Excitation Contribution (+/-): 1.2713 % / 1.3834 %
||T1||/||T2|| : 6.0555
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 | 25 | | 0.621525 |
| 2 2 | 2 1 | 26 | | 0.280841 |
| 3 3 | 1 1 | 30 | | 0.621525 |
| 3 3 | 2 1 | 31 | | 0.280841 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034910 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.051411 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035195 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032822 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035195 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032822 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032587
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222624 6.057901
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222626 6.057956
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 -106.935521678722054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2642 %
Double Excitation Contribution (+/-): 1.4098 % / 2.3261 %
||T1||/||T2|| : 5.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.892107 |
| 1 1 | 2 2 | 14 | | -0.337117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051439 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.040241 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041880 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.039848 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041819 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046469 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051595 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.040241 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041880 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.039848 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041819 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046469 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038657
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.298707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099306835 5.7125044850
2 0.2889616387 7.8630461721
3 0.2996699221 8.1544333875
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.948216771349621
@@ 2 2 -106.869185816127086
@@ 2 3 -106.858477532666626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3149 %
Double Excitation Contribution : 9.6851 %
||T1||/||T2|| : 3.0537
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 | 11 | | 0.874333 |
| 1 2 | 2 1 | 12 | | -0.318032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.089996 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.092229 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116647 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064494 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.084000 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.095371 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084132 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190068
Printed all double excitations greater than 0.062242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0902 %
Double Excitation Contribution : 8.9098 %
||T1||/||T2|| : 3.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.869402 |
| 2 1 | 2 2 | 7 | | 0.370224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084064 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.080143 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098937 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080114 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077848 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096873 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101630 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190882
Printed all double excitations greater than 0.059698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
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 | 11 | | 0.280361 |
| 1 2 | 2 1 | 12 | | 0.845958 |
| 1 2 | 3 1 | 13 | | 0.298594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.078522 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.082205 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.079008 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107211 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064178 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.073271 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.069615 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
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= 0.299670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209927 5.712407
2 0.288960 7.862995
3 0.299669 8.154408
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 -106.858478477722599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3149 %
Double Excitation Contribution : 9.6851 %
||T1||/||T2|| : 3.0537
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 | 11 | | 0.874335 |
| 1 2 | 2 1 | 12 | | -0.318025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.089997 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.092230 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116647 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064494 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.084000 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.095371 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084132 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190068
Printed all double excitations greater than 0.062242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0902 %
Double Excitation Contribution : 8.9098 %
||T1||/||T2|| : 3.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.869402 |
| 2 1 | 2 2 | 7 | | 0.370224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084064 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.080143 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098937 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080114 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077848 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096873 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101630 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190882
Printed all double excitations greater than 0.059698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
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 | 11 | | 0.280355 |
| 1 2 | 2 1 | 12 | | 0.845960 |
| 1 2 | 3 1 | 13 | | 0.298593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.078522 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.082206 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.079009 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107211 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064179 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.073271 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.069615 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
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= 0.288960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209974 5.713686
2 0.288992 7.863882
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.869155097239599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3611 %
Double Excitation Contribution : 9.6389 %
||T1||/||T2|| : 3.0618
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 | 11 | | 0.874564 |
| 1 2 | 2 1 | 12 | | -0.318105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.089659 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.091952 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116423 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064527 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.083593 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.095070 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083805 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1294 %
Double Excitation Contribution : 8.8706 %
||T1||/||T2|| : 3.2052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.869632 |
| 2 1 | 2 2 | 7 | | 0.370206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.083739 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079864 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098726 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079758 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077558 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096660 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101393 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190923
Printed all double excitations greater than 0.059567
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210312 5.722875
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210311 5.722851
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 -106.947836530545629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7049 %
Double Excitation Contribution : 9.2951 %
||T1||/||T2|| : 3.1238
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 | 11 | | 0.876122 |
| 1 2 | 2 1 | 12 | | -0.319107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.087116 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.089883 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114749 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064727 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080467 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.092812 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081276 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.098877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.190478
Printed all double excitations greater than 0.060976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.293777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085769772 5.6756682643
2 0.2872863658 7.8174596776
3 0.2952990649 8.0354963123
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.949570477592886
@@ 2 2 -106.870861089022711
@@ 2 3 -106.862848389890871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4895 %
Double Excitation Contribution (+/-): 1.0333 % / 2.4772 %
||T1||/||T2|| : 5.2427
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 | 11 | | 0.893879 |
| 1 2 | 2 1 | 12 | | -0.348180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044549 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045693 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058720 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.040074 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042909 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048330 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039598 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043025 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046119 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051623 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.042799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7724 %
Double Excitation Contribution (+/-): 0.9973 % / 2.2303 %
||T1||/||T2|| : 5.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.885471 |
| 2 1 | 2 2 | 7 | | 0.394232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038753 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038658 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041328 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049260 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038525 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040612 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037356 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039493 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044147 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049250 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9701 %
Double Excitation Contribution (+/-): 0.8759 % / 2.1541 %
||T1||/||T2|| : 5.6572
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 | 11 | | 0.309718 |
| 1 2 | 2 1 | 12 | | 0.849507 |
| 1 2 | 3 1 | 13 | | 0.317303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.039709 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.038403 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.038847 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050534 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.036891 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036960 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044420 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.035289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034813
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= 0.295299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208563 5.675276
2 0.287300 7.817826
3 0.295311 8.035833
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.862836017648007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4864 %
Double Excitation Contribution (+/-): 1.0342 % / 2.4794 %
||T1||/||T2|| : 5.2403
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 | 11 | | 0.893881 |
| 1 2 | 2 1 | 12 | | -0.348132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044585 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045714 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058734 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.040108 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042946 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048349 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039625 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043055 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046132 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051645 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.042817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7724 %
Double Excitation Contribution (+/-): 0.9973 % / 2.2303 %
||T1||/||T2|| : 5.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.885470 |
| 2 1 | 2 2 | 7 | | 0.394232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038753 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038658 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041328 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049260 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038525 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040612 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037356 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039493 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044146 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049250 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9700 %
Double Excitation Contribution (+/-): 0.8759 % / 2.1541 %
||T1||/||T2|| : 5.6572
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 | 11 | | 0.309689 |
| 1 2 | 2 1 | 12 | | 0.849516 |
| 1 2 | 3 1 | 13 | | 0.317298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.039709 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.038401 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.038847 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050534 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.036890 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036961 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044420 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.035288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034814
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= 0.287300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208595 5.676171
2 0.287315 7.818239
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.870832459748698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5026 %
Double Excitation Contribution (+/-): 1.0285 % / 2.4689 %
||T1||/||T2|| : 5.2529
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 | 11 | | 0.893944 |
| 1 2 | 2 1 | 12 | | -0.348180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044431 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045588 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058637 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.039919 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042772 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048215 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039473 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042915 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046019 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051538 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.042683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7830 %
Double Excitation Contribution (+/-): 0.9937 % / 2.2233 %
||T1||/||T2|| : 5.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.885544 |
| 2 1 | 2 2 | 7 | | 0.394206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038641 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038575 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041252 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049191 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038409 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040495 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037261 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039405 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044075 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049177 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035872
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208878 5.683849
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208880 5.683916
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 -106.949267373671759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6515 %
Double Excitation Contribution (+/-): 0.9755 % / 2.3730 %
||T1||/||T2|| : 5.3726
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 | 11 | | 0.894350 |
| 1 2 | 2 1 | 12 | | -0.349138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.043020 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044411 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057708 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038131 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041180 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.046992 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038017 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041619 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.044920 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.050511 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.041470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036598
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.298707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099306835 5.7125044850
2 0.2889616387 7.8630461721
3 0.2996699221 8.1544333875
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.948216771349621
@@ 3 2 -106.869185816127086
@@ 3 3 -106.858477532666626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3149 %
Double Excitation Contribution : 9.6851 %
||T1||/||T2|| : 3.0537
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 | 13 | | 0.874333 |
| 1 3 | 2 1 | 14 | | -0.318032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.084000 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084132 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101065 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.089996 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.092229 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116647 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064494 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.095371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190068
Printed all double excitations greater than 0.062242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0902 %
Double Excitation Contribution : 8.9098 %
||T1||/||T2|| : 3.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.869402 |
| 3 1 | 2 2 | 7 | | 0.370224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080114 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077848 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096873 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084064 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.080143 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098937 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101630 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190882
Printed all double excitations greater than 0.059698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
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 | 13 | | 0.280361 |
| 1 3 | 2 1 | 14 | | 0.845958 |
| 1 3 | 3 1 | 15 | | 0.298594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.078522 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.073271 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.069615 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087972 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.082205 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.079008 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107211 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
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= 0.299670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209927 5.712407
2 0.288960 7.862995
3 0.299669 8.154408
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 -106.858478477722599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3149 %
Double Excitation Contribution : 9.6851 %
||T1||/||T2|| : 3.0537
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 | 13 | | 0.874335 |
| 1 3 | 2 1 | 14 | | -0.318025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.084000 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084132 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101065 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.089997 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.092230 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116647 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064494 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.095371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190068
Printed all double excitations greater than 0.062242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0902 %
Double Excitation Contribution : 8.9098 %
||T1||/||T2|| : 3.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.869402 |
| 3 1 | 2 2 | 7 | | 0.370224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080114 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077848 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096873 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084064 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.080143 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098937 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101630 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190882
Printed all double excitations greater than 0.059698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4464 %
Double Excitation Contribution : 8.5536 %
||T1||/||T2|| : 3.2697
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 | 13 | | 0.280355 |
| 1 3 | 2 1 | 14 | | 0.845960 |
| 1 3 | 3 1 | 15 | | 0.298593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.078522 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.073271 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.069615 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087973 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.082206 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.079009 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107211 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058493
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= 0.288960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209974 5.713686
2 0.288992 7.863882
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.869155097239599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3611 %
Double Excitation Contribution : 9.6389 %
||T1||/||T2|| : 3.0618
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 | 13 | | 0.874564 |
| 1 3 | 2 1 | 14 | | -0.318105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.083593 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083805 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100819 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.089659 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.091952 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116423 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064527 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.095070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1294 %
Double Excitation Contribution : 8.8706 %
||T1||/||T2|| : 3.2052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.869632 |
| 3 1 | 2 2 | 7 | | 0.370206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079758 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077558 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096660 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.083739 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079864 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098726 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101393 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190923
Printed all double excitations greater than 0.059567
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210312 5.722875
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210311 5.722851
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 -106.947836530545615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7049 %
Double Excitation Contribution : 9.2951 %
||T1||/||T2|| : 3.1238
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 | 13 | | 0.876122 |
| 1 3 | 2 1 | 14 | | -0.319107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080467 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081276 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.098877 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.087116 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.089883 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114749 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064727 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.092812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.190478
Printed all double excitations greater than 0.060976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.293777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085769772 5.6756682643
2 0.2872863658 7.8174596776
3 0.2952990649 8.0354963123
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.949570477592886
@@ 3 2 -106.870861089022711
@@ 3 3 -106.862848389890871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4895 %
Double Excitation Contribution (+/-): 1.0333 % / 2.4772 %
||T1||/||T2|| : 5.2427
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 | 13 | | 0.893879 |
| 1 3 | 2 1 | 14 | | -0.348180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042909 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043025 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051623 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044549 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045693 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058720 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048330 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.042799 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.040074 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046119 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7724 %
Double Excitation Contribution (+/-): 0.9973 % / 2.2303 %
||T1||/||T2|| : 5.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.885471 |
| 3 1 | 2 2 | 7 | | 0.394232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040612 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039493 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049250 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038753 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038658 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041328 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049260 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051280 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038525 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037356 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9701 %
Double Excitation Contribution (+/-): 0.8759 % / 2.1541 %
||T1||/||T2|| : 5.6572
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 | 13 | | 0.309718 |
| 1 3 | 2 1 | 14 | | 0.849507 |
| 1 3 | 3 1 | 15 | | 0.317303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.039709 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.036891 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044420 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.038403 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.038847 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050534 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.035289 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034813
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= 0.295299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208563 5.675276
2 0.287300 7.817826
3 0.295311 8.035833
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.862836017647993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4864 %
Double Excitation Contribution (+/-): 1.0342 % / 2.4794 %
||T1||/||T2|| : 5.2403
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 | 13 | | 0.893881 |
| 1 3 | 2 1 | 14 | | -0.348132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042946 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043055 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051645 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044585 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045714 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058734 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048349 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.042817 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.040108 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046132 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7724 %
Double Excitation Contribution (+/-): 0.9973 % / 2.2303 %
||T1||/||T2|| : 5.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.885470 |
| 3 1 | 2 2 | 7 | | 0.394232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040612 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039493 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049250 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038753 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038658 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041328 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049260 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051280 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038525 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037356 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9700 %
Double Excitation Contribution (+/-): 0.8759 % / 2.1541 %
||T1||/||T2|| : 5.6572
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 | 13 | | 0.309689 |
| 1 3 | 2 1 | 14 | | 0.849516 |
| 1 3 | 3 1 | 15 | | 0.317298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.039709 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.036890 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044420 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.038401 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.038847 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050534 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.035288 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034814
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= 0.287300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208595 5.676171
2 0.287315 7.818239
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.870832459748698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5026 %
Double Excitation Contribution (+/-): 1.0285 % / 2.4689 %
||T1||/||T2|| : 5.2529
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 | 13 | | 0.893944 |
| 1 3 | 2 1 | 14 | | -0.348180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042772 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042915 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051538 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044431 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045588 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058637 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048215 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.042683 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.039919 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046019 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7830 %
Double Excitation Contribution (+/-): 0.9937 % / 2.2233 %
||T1||/||T2|| : 5.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.885544 |
| 3 1 | 2 2 | 7 | | 0.394206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040495 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039405 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049177 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038641 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038575 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041252 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049191 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051179 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038409 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037261 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035872
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208878 5.683849
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208880 5.683916
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 -106.949267373671759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6515 %
Double Excitation Contribution (+/-): 0.9755 % / 2.3730 %
||T1||/||T2|| : 5.3726
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 | 13 | | 0.894350 |
| 1 3 | 2 1 | 14 | | -0.349138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041180 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041619 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.050511 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.043020 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044411 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057708 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.046992 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.041470 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038131 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.044920 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036598
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.374964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2730639863 7.4304490446
2 0.2746225412 7.4728594821
3 0.3739810415 10.1765418086
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.885083468524229
@@ 4 2 -106.883524913578086
@@ 4 3 -106.784166413266291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7972 %
Double Excitation Contribution : 9.2028 %
||T1||/||T2|| : 3.1411
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 | 10 | | 0.617259 |
| 2 3 | 2 1 | 11 | | 0.252503 |
| 3 2 | 1 1 | 5 | | 0.617259 |
| 3 2 | 2 1 | 6 | | 0.252502 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061915 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061928 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079560 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.063241 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069788 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063241 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069788 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061915 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061928 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0166 %
Double Excitation Contribution : 8.9834 %
||T1||/||T2|| : 3.1830
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 | 10 | | 0.618764 |
| 2 3 | 2 1 | 11 | | 0.251318 |
| 3 2 | 1 1 | 5 | | -0.618764 |
| 3 2 | 2 1 | 6 | | -0.251318 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.060937 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079047 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.063272 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069923 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063272 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069923 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060937 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8857 %
Double Excitation Contribution : 9.1143 %
||T1||/||T2|| : 3.1578
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 | 10 | | -0.261272 |
| 2 3 | 2 1 | 11 | | 0.614945 |
| 3 2 | 1 1 | 5 | | -0.261283 |
| 3 2 | 2 1 | 6 | | 0.614970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.063357 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078595 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069158 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.062729 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069155 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.063354 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.062726 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060380
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= 0.373981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273067 7.430531
2 0.274625 7.472938
3 0.373983 10.176600
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 -106.784164275736885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7972 %
Double Excitation Contribution : 9.2028 %
||T1||/||T2|| : 3.1411
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 | 10 | | 0.617259 |
| 2 3 | 2 1 | 11 | | 0.252502 |
| 3 2 | 1 1 | 5 | | 0.617259 |
| 3 2 | 2 1 | 6 | | 0.252502 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061915 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061928 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079560 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.063241 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069788 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063241 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069788 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061915 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061928 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0166 %
Double Excitation Contribution : 8.9834 %
||T1||/||T2|| : 3.1830
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 | 10 | | 0.618764 |
| 2 3 | 2 1 | 11 | | 0.251318 |
| 3 2 | 1 1 | 5 | | -0.618764 |
| 3 2 | 2 1 | 6 | | -0.251318 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.060937 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079047 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.063272 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069923 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063272 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069923 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060937 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.190805
Printed all double excitations greater than 0.059945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8857 %
Double Excitation Contribution : 9.1143 %
||T1||/||T2|| : 3.1578
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 | 10 | | -0.261271 |
| 2 3 | 2 1 | 11 | | 0.614945 |
| 3 2 | 1 1 | 5 | | -0.261281 |
| 3 2 | 2 1 | 6 | | 0.614971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.063357 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078595 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069158 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.062729 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069155 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.063354 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.062726 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060380
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= 0.274625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273311 7.437172
2 0.274850 7.479057
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= 0.274850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273311 7.437159
2 0.274850 7.479045
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 -106.883297598503702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1577 %
Double Excitation Contribution : 8.8423 %
||T1||/||T2|| : 3.2108
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 | 10 | | 0.618585 |
| 2 3 | 2 1 | 11 | | 0.252750 |
| 3 2 | 1 1 | 5 | | 0.618585 |
| 3 2 | 2 1 | 6 | | 0.252750 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.060008 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060219 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078228 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.061409 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068317 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061409 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068317 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.060008 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060219 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190953
Printed all double excitations greater than 0.059472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3898 %
Double Excitation Contribution : 8.6102 %
||T1||/||T2|| : 3.2579
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 | 10 | | 0.620140 |
| 2 3 | 2 1 | 11 | | 0.251533 |
| 3 2 | 1 1 | 5 | | -0.620140 |
| 3 2 | 2 1 | 6 | | -0.251533 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.059144 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077711 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.061462 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068431 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061462 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068431 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.059144 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191196
Printed all double excitations greater than 0.058686
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273312 7.437198
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 -106.884835450424077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1618 %
Double Excitation Contribution : 8.8382 %
||T1||/||T2|| : 3.2116
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 | 10 | | 0.618590 |
| 2 3 | 2 1 | 11 | | 0.252772 |
| 3 2 | 1 1 | 5 | | 0.618590 |
| 3 2 | 2 1 | 6 | | 0.252772 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.059966 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060198 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078212 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.061384 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068301 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061384 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068301 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059966 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060198 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059458
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.373516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2709991871 7.3742629996
2 0.2743065843 7.4642618565
3 0.3729912034 10.1496069438
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.887148267749268
@@ 4 2 -106.883840870516082
@@ 4 3 -106.785156251364029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0339 %
Double Excitation Contribution (+/-): 0.6900 % / 2.2761 %
||T1||/||T2|| : 5.7196
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 | 10 | | 0.632322 |
| 2 3 | 2 1 | 11 | | 0.268964 |
| 3 2 | 1 1 | 5 | | 0.632322 |
| 3 2 | 2 1 | 6 | | 0.268964 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040267 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034934 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034934 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9143 %
Double Excitation Contribution (+/-): 0.7223 % / 2.3634 %
||T1||/||T2|| : 5.6042
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 | 10 | | -0.638008 |
| 2 3 | 2 1 | 11 | | -0.259955 |
| 3 2 | 1 1 | 5 | | 0.638008 |
| 3 2 | 2 1 | 6 | | 0.259955 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041124 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.035394 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.035394 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6873 %
Double Excitation Contribution (+/-): 0.9555 % / 2.3571 %
||T1||/||T2|| : 5.4025
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 | 10 | | -0.279151 |
| 2 3 | 2 1 | 11 | | 0.628305 |
| 3 2 | 1 1 | 5 | | -0.279149 |
| 3 2 | 2 1 | 6 | | 0.628302 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039498 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.038479 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.038479 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036401
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= 0.372991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270995 7.374144
2 0.274302 7.464143
3 0.372987 10.149484
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 -106.785160773509531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0339 %
Double Excitation Contribution (+/-): 0.6900 % / 2.2761 %
||T1||/||T2|| : 5.7196
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 | 10 | | 0.632323 |
| 2 3 | 2 1 | 11 | | 0.268961 |
| 3 2 | 1 1 | 5 | | 0.632323 |
| 3 2 | 2 1 | 6 | | 0.268961 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040267 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034934 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034934 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9143 %
Double Excitation Contribution (+/-): 0.7223 % / 2.3634 %
||T1||/||T2|| : 5.6042
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 | 10 | | -0.638008 |
| 2 3 | 2 1 | 11 | | -0.259955 |
| 3 2 | 1 1 | 5 | | 0.638008 |
| 3 2 | 2 1 | 6 | | 0.259955 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041124 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.035394 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.035394 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6873 %
Double Excitation Contribution (+/-): 0.9555 % / 2.3571 %
||T1||/||T2|| : 5.4025
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 | 10 | | -0.279146 |
| 2 3 | 2 1 | 11 | | 0.628307 |
| 3 2 | 1 1 | 5 | | -0.279145 |
| 3 2 | 2 1 | 6 | | 0.628304 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039498 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.038479 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.038479 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036401
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= 0.274302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271167 7.378839
2 0.274517 7.469990
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= 0.274517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271169 7.378884
2 0.274519 7.470035
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 -106.883628704838543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1718 %
Double Excitation Contribution (+/-): 0.6556 % / 2.1726 %
||T1||/||T2|| : 5.8616
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 | 10 | | 0.632769 |
| 2 3 | 2 1 | 11 | | 0.269093 |
| 3 2 | 1 1 | 5 | | 0.632769 |
| 3 2 | 2 1 | 6 | | 0.269093 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039534 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034126 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034126 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0536 %
Double Excitation Contribution (+/-): 0.6859 % / 2.2606 %
||T1||/||T2|| : 5.7393
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 | 10 | | -0.638567 |
| 2 3 | 2 1 | 11 | | -0.259871 |
| 3 2 | 1 1 | 5 | | 0.638567 |
| 3 2 | 2 1 | 6 | | 0.259871 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040384 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034587 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034587 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034330
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271169 7.378885
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 -106.886978417505361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1754 %
Double Excitation Contribution (+/-): 0.6547 % / 2.1699 %
||T1||/||T2|| : 5.8654
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 | 10 | | 0.632782 |
| 2 3 | 2 1 | 11 | | 0.269099 |
| 3 2 | 1 1 | 5 | | 0.632782 |
| 3 2 | 2 1 | 6 | | 0.269099 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039508 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034105 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034105 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033613
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9442122313
Total MP2 energy: -107.1545244548
Total CC2 energy: -107.1592369032
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1880050 | 5.11588 | 41262.325 | 91.67 |
| ^1A1 | 2 | 0.2433394 | 6.62160 | 53406.835 | 92.59 |
| ^1A1 | 3 | 0.2494246 | 6.78719 | 54742.362 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1867611 | 5.08203 | 40989.331 | 96.69 |
| ^3A1 | 2 | 0.2383752 | 6.48652 | 52317.317 | 97.44 |
| ^3A1 | 3 | 0.2422282 | 6.59136 | 53162.934 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1766696 | 4.80742 | 38774.486 | 91.44 |
| ^1B1 | 2 | 0.2557102 | 6.95823 | 56121.909 | 91.97 |
| ^1B1 | 3 | 0.2679453 | 7.29116 | 58807.206 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1763405 | 4.79847 | 38702.268 | 96.90 |
| ^3B1 | 2 | 0.2546614 | 6.92969 | 55891.709 | 97.01 |
| ^3B1 | 3 | 0.2642280 | 7.19001 | 57991.353 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1766696 | 4.80742 | 38774.486 | 91.44 |
| ^1B2 | 2 | 0.2557102 | 6.95823 | 56121.909 | 91.97 |
| ^1B2 | 3 | 0.2679453 | 7.29116 | 58807.206 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1763405 | 4.79847 | 38702.268 | 96.90 |
| ^3B2 | 2 | 0.2546614 | 6.92969 | 55891.709 | 97.01 |
| ^3B2 | 3 | 0.2642280 | 7.19001 | 57991.353 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2433403 | 6.62163 | 53407.021 | 91.72 |
| ^1A2 | 2 | 0.2449528 | 6.66551 | 53760.934 | 92.12 |
| ^1A2 | 3 | 0.3418226 | 9.30147 | 75021.399 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2422284 | 6.59137 | 53162.982 | 97.28 |
| ^3A2 | 2 | 0.2444167 | 6.65092 | 53643.270 | 97.12 |
| ^3A2 | 3 | 0.3410947 | 9.28166 | 74861.623 | 97.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9712319141
2 ^1A1 -106.9158974577
3 ^1A1 -106.9098123471
1 ^3A1 -106.9724757673
2 ^3A1 -106.9208616634
3 ^3A1 -106.9170087502
1 ^1B1 -106.9825673423
2 ^1B1 -106.9035266694
3 ^1B1 -106.8912915545
1 ^3B1 -106.9828963919
2 ^3B1 -106.9045755356
3 ^3B1 -106.8950088536
1 ^1B2 -106.9825673423
2 ^1B2 -106.9035266694
3 ^1B2 -106.8912915545
1 ^3B2 -106.9828963919
2 ^3B2 -106.9045755356
3 ^3B2 -106.8950088536
1 ^1A2 -106.9158966089
2 ^1A2 -106.9142840628
3 ^1A2 -106.8174142546
1 ^3A2 -106.9170085326
2 ^3A2 -106.9148201787
3 ^3A2 -106.8181422501
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1592369032
Total CCSD energy: -107.1542568614
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2289070 | 6.22888 | 50239.290 | 95.40 |
| ^1A1 | 2 | 0.2732692 | 7.43603 | 59975.662 | 95.35 |
| ^1A1 | 3 | 0.2926100 | 7.96232 | 64220.479 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2254308 | 6.13429 | 49476.352 | 98.39 |
| ^3A1 | 2 | 0.2643798 | 7.19414 | 58024.661 | 98.62 |
| ^3A1 | 3 | 0.2700538 | 7.34854 | 59269.957 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2123701 | 5.77888 | 46609.848 | 95.10 |
| ^1B1 | 2 | 0.2903780 | 7.90159 | 63730.612 | 95.38 |
| ^1B1 | 3 | 0.2987072 | 8.12824 | 65558.652 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2099953 | 5.71426 | 46088.649 | 98.40 |
| ^3B1 | 2 | 0.2878173 | 7.83191 | 63168.604 | 98.47 |
| ^3B1 | 3 | 0.2937765 | 7.99407 | 64476.497 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2123701 | 5.77888 | 46609.848 | 95.10 |
| ^1B2 | 2 | 0.2903780 | 7.90159 | 63730.612 | 95.38 |
| ^1B2 | 3 | 0.2987072 | 8.12824 | 65558.652 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2099953 | 5.71426 | 46088.649 | 98.40 |
| ^3B2 | 2 | 0.2878173 | 7.83191 | 63168.604 | 98.47 |
| ^3B2 | 3 | 0.2937765 | 7.99407 | 64476.497 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2732691 | 7.43603 | 59975.632 | 95.01 |
| ^1A2 | 2 | 0.2745856 | 7.47185 | 60264.566 | 95.29 |
| ^1A2 | 3 | 0.3749635 | 10.20328 | 82294.981 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2700487 | 7.34840 | 59268.839 | 98.53 |
| ^3A2 | 2 | 0.2740333 | 7.45683 | 60143.358 | 98.45 |
| ^3A2 | 3 | 0.3735162 | 10.16389 | 81977.340 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9253498125
2 ^1A1 -106.8809876346
3 ^1A1 -106.8616468265
1 ^3A1 -106.9288260142
2 ^3A1 -106.8898770490
3 ^3A1 -106.8842030650
1 ^1B1 -106.9418867647
2 ^1B1 -106.8638788266
3 ^1B1 -106.8555496605
1 ^3B1 -106.9442615226
2 ^3B1 -106.8664395193
3 ^3B1 -106.8604803240
1 ^1B2 -106.9418867647
2 ^1B2 -106.8638788266
3 ^1B2 -106.8555496605
1 ^3B2 -106.9442615226
2 ^3B2 -106.8664395193
3 ^3B2 -106.8604803240
1 ^1A2 -106.8809877743
2 ^1A2 -106.8796712905
3 ^1A2 -106.7792933346
1 ^3A2 -106.8842081597
2 ^3A2 -106.8802235545
3 ^3A2 -106.7807406148
Total SCF energy: -106.9442122313
Total RSTAR energy: -107.1542568614
Total CC3 energy: -107.1581474548
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2249248 | 6.12052 | 49365.288 | 90.58 |
| ^1A1 | 2 | 0.2733100 | 7.43714 | 59984.610 | 91.94 |
| ^1A1 | 3 | 0.2875987 | 7.82596 | 63120.619 | 89.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2226258 | 6.05796 | 48860.710 | 96.26 |
| ^3A1 | 2 | 0.2663602 | 7.24803 | 58459.306 | 97.35 |
| ^3A1 | 3 | 0.2711779 | 7.37913 | 59516.678 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2103109 | 5.72285 | 46157.912 | 90.70 |
| ^1B1 | 2 | 0.2889924 | 7.86388 | 63426.491 | 91.13 |
| ^1B1 | 3 | 0.2996690 | 8.15441 | 65769.738 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2088801 | 5.68392 | 45843.878 | 96.65 |
| ^3B1 | 2 | 0.2873150 | 7.81824 | 63058.352 | 96.78 |
| ^3B1 | 3 | 0.2953114 | 8.03583 | 64813.368 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2103109 | 5.72285 | 46157.912 | 90.70 |
| ^1B2 | 2 | 0.2889924 | 7.86388 | 63426.491 | 91.13 |
| ^1B2 | 3 | 0.2996690 | 8.15441 | 65769.738 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2088801 | 5.68392 | 45843.878 | 96.65 |
| ^3B2 | 2 | 0.2873150 | 7.81824 | 63058.352 | 96.78 |
| ^3B2 | 3 | 0.2953114 | 8.03583 | 64813.368 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2733120 | 7.43720 | 59985.051 | 91.16 |
| ^1A2 | 2 | 0.2748499 | 7.47905 | 60322.570 | 91.39 |
| ^1A2 | 3 | 0.3739832 | 10.17660 | 82079.820 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2711690 | 7.37888 | 59514.724 | 97.18 |
| ^3A2 | 2 | 0.2745187 | 7.47004 | 60249.901 | 97.05 |
| ^3A2 | 3 | 0.3729867 | 10.14948 | 81861.114 | 96.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9332226507
2 ^1A1 -106.8848374608
3 ^1A1 -106.8705487507
1 ^3A1 -106.9355216787
2 ^3A1 -106.8917872552
3 ^3A1 -106.8869695133
1 ^1B1 -106.9478365305
2 ^1B1 -106.8691550972
3 ^1B1 -106.8584784777
1 ^3B1 -106.9492673737
2 ^3B1 -106.8708324597
3 ^3B1 -106.8628360176
1 ^1B2 -106.9478365305
2 ^1B2 -106.8691550972
3 ^1B2 -106.8584784777
1 ^3B2 -106.9492673737
2 ^3B2 -106.8708324597
3 ^3B2 -106.8628360176
1 ^1A2 -106.8848354504
2 ^1A2 -106.8832975985
3 ^1A2 -106.7841642757
1 ^3A2 -106.8869784175
2 ^3A2 -106.8836287048
3 ^3A2 -106.7851607735
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 583.953 95.000
Date and time (Linux) : Wed Oct 9 16:47:58 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 44 seconds
Total wall time used in DALTON: 1 minute 35 seconds
Date and time (Linux) : Wed Oct 9 16:47:58 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink