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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 16:40:15 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 0.59333316 Isotope 1
3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.944495 0.000000 1.000000 0.000000
IC 6.944495 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72774.05 MHz ( 2.427481 cm-1)
@ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634
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: 0.09 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
-26.383339 -2.600237 -1.544705 -0.675760 -0.180168
-0.104991
Huckel EWMO eigenvalues for symmetry : 2
-0.740306 -0.119694
Huckel EWMO eigenvalues for symmetry : 3
-0.740306 -0.119694
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:40:15 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.716247247 1.50D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.968725
@ MULPOP Li 0.64; F -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.794239300 6.40D-01 -7.80D-02 4 1 1 0
Virial theorem: -V/T = 1.999322
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.811482325 1.01D-01 -1.72D-02 4 1 1 0
Virial theorem: -V/T = 1.989080
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.813185102 2.85D-02 -1.70D-03 4 1 1 0
Virial theorem: -V/T = 1.989952
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.813374923 5.46D-03 -1.90D-04 4 1 1 0
Virial theorem: -V/T = 1.989885
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.813382398 1.02D-03 -7.47D-06 4 1 1 0
Virial theorem: -V/T = 1.989876
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.813382551 2.20D-04 -1.53D-07 4 1 1 0
Virial theorem: -V/T = 1.989890
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.813382556 2.69D-05 -5.01D-09 4 1 1 0
Virial theorem: -V/T = 1.989887
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.813382556 3.12D-06 -1.36D-10 4 1 1 0
Virial theorem: -V/T = 1.989888
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.813382556 7.48D-07 -1.59D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.813382556255 7.48D-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 -26.12515726 -2.43192019 -1.41508951 -0.52220626 0.00804166
0.08347810 0.15623626 0.32047555 0.37629721 0.51621411
0.78219535 1.84870200 2.43739726 4.08696193 4.10862219
8.36095615
2 B1 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618
4.07417822
3 B2 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618
4.07417822
4 A2 0.37629721 4.10862219
E(LUMO) : 0.00804166 au (symmetry 1)
- E(HOMO) : -0.52220626 au (symmetry 1)
------------------------------------------
gap : 0.53024792 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.813382556255
@ Nuclear repulsion: 12.272727272727
@ Electronic energy: -119.086109828982
@ Final gradient norm: 0.000000747834
Date and time (Linux) : Wed Oct 9 16:40:15 2019
Host name : nazare066.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 0.0007 0.9777 0.2597 -0.3279 0.1404 0.1905 0.2843
2 Li :s 0.0016 0.0089 0.0502 -0.2024 0.0608 0.2534 0.9765
3 Li :s -0.0002 -0.0028 0.0044 -0.0652 -0.9216 -0.5629 -1.5048
4 Li :pz 0.0008 -0.0030 -0.0450 0.0519 0.1156 0.4405 -0.7544
5 Li :pz -0.0002 0.0015 0.0098 -0.0539 0.4855 -1.0616 0.3530
6 Li :dxx -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282
7 Li :dyy -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282
8 Li :dzz -0.0000 -0.0019 -0.0250 0.0375 -0.0073 0.0363 0.2235
9 F :s 1.0007 -0.0027 0.0102 -0.0032 -0.0051 0.0123 -0.0148
10 F :s 0.0047 0.1066 -0.9397 -0.0557 0.0170 0.1125 -0.0214
11 F :s -0.0027 -0.0181 -0.0390 0.0365 0.0610 -0.1304 0.1588
12 F :pz -0.0005 -0.0651 0.0556 -0.9801 0.0166 0.0690 0.0524
13 F :pz 0.0005 0.0183 0.0201 -0.0636 -0.0217 0.0544 -0.1315
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3618 0.0000 0.4802 -1.4812 0.7534 0.9990 0.1520
2 Li :s 0.8197 0.0000 1.1143 -5.1259 1.3155 2.0934 0.0918
3 Li :s -0.7324 -0.0000 -0.5447 -0.1281 -0.1623 -0.3532 0.0419
4 Li :pz 0.7846 -0.0000 1.3819 -0.4599 -0.1668 1.0834 0.0054
5 Li :pz -0.4580 0.0000 -0.4555 0.2056 -0.0504 -0.3284 -0.0137
6 Li :dxx 0.2563 -0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303
7 Li :dyy 0.2563 0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303
8 Li :dzz -0.3226 -0.0000 0.6749 1.2268 -0.5218 -0.0112 -0.0577
9 F :s -0.0036 -0.0000 0.0699 -0.0269 -0.0121 0.7572 0.0261
10 F :s -0.1675 -0.0000 -0.1099 0.0143 -0.0490 3.0681 0.1374
11 F :s -0.0985 0.0000 -1.3794 0.6567 0.1655 -4.9502 -0.1153
12 F :pz 0.1644 0.0000 -0.1128 -0.0712 -1.3828 -0.0348 -0.0961
13 F :pz 0.1207 0.0000 -0.0360 -0.4348 2.0596 0.2401 0.1598
14 F :dxx 0.0023 -0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826
15 F :dyy 0.0023 0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826
16 F :dzz -0.0040 0.0000 0.0223 0.0010 0.0163 0.1603 -0.5871
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160
2 Li :px 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579
3 Li :dxz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429
4 F :px -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654
5 F :px -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130
6 F :dxz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160
2 Li :py 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579
3 Li :dyz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429
4 F :py -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654
5 F :py -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130
6 F :dyz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9994 -0.0642
2 F :dxy -0.0095 1.0015
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 16:40:15 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.0238894893946622
Iter. 1: Coupled cluster CC2 energy : -107.0236682305005758
Iter. 2: Coupled cluster CC2 energy : -107.0264144844708341
Iter. 3: Coupled cluster CC2 energy : -107.0273323372242942
Iter. 4: Coupled cluster CC2 energy : -107.0273508039270212
Iter. 5: Coupled cluster CC2 energy : -107.0273426167149182
Iter. 6: Coupled cluster CC2 energy : -107.0273519556987765
Iter. 7: Coupled cluster CC2 energy : -107.0273541642068693
Iter. 8: Coupled cluster CC2 energy : -107.0273531738041584
Iter. 9: Coupled cluster CC2 energy : -107.0273530621220459
Iter. 10: Coupled cluster CC2 energy : -107.0273532327485100
Iter. 11: Coupled cluster CC2 energy : -107.0273532146144504
Iter. 12: Coupled cluster CC2 energy : -107.0273531953690878
Iter. 13: Coupled cluster CC2 energy : -107.0273532184353229
Iter. 14: Coupled cluster CC2 energy : -107.0273532068398481
Iter. 15: Coupled cluster CC2 energy : -107.0273532118867479
CC2 energy converged to within 0.10D-07 is -107.027353211887
Final 2-norm of the CC vector function: 1.17861349D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8133825563
Total MP2 energy: -107.0238894894
Total CC2 energy: -107.0273532119
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2096174117 5.7039799279
2 0.2998552577 8.1594766233
3 0.3256549273 8.8615213470
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.817735800149066
@@ 1 2 -106.727497954235375
@@ 1 3 -106.701698284573709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4550 %
Double Excitation Contribution : 7.5450 %
||T1||/||T2|| : 3.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877161 |
| 1 1 | 2 4 | 38 | | 0.303668 |
| 1 1 | 3 4 | 39 | | -0.224285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.055740 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070376 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070273 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087076 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.086996 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057489 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087076 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.086996 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192307
Printed all double excitations greater than 0.054936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8002 %
Double Excitation Contribution : 7.1998 %
||T1||/||T2|| : 3.5902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.260269 |
| 1 1 | 2 4 | 38 | | -0.885965 |
| 1 1 | 3 4 | 39 | | -0.217791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.056328 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.063122 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.070915 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.075412 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.087778 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058813 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.075412 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.087778 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192666
Printed all double excitations greater than 0.053665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5232 %
Double Excitation Contribution : 6.4768 %
||T1||/||T2|| : 3.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.650572 |
| 2 2 | 2 1 | 50 | | -0.198822 |
| 3 3 | 1 1 | 54 | | 0.650572 |
| 3 3 | 2 1 | 55 | | 0.198822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.077325 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.070618 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.060012 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.060012 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.077325 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.070618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193415
Printed all double excitations greater than 0.050899
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2090466560 5.6884488738
2 0.2969159454 8.0794938680
3 0.3181695017 8.6578325540
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.818306555901202
@@ 1 2 -106.730437266498171
@@ 1 3 -106.709183710208890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0015 %
Double Excitation Contribution (+/-): 1.0941 % / 1.9045 %
||T1||/||T2|| : 5.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.893775 |
| 1 1 | 2 4 | 38 | | 0.321830 |
| 1 1 | 3 4 | 39 | | -0.226773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.034735 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.035776 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038472 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044455 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040156 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.044271 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038472 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044455 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040156 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.044271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution (+/-): 1.0756 % / 1.7695 %
||T1||/||T2|| : 5.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.270431 |
| 1 1 | 2 4 | 38 | | -0.896523 |
| 1 1 | 3 4 | 39 | | -0.241531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034548 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.036597 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.034987 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.038072 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038840 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.044227 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.034987 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.038072 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038840 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.044227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8196 %
Double Excitation Contribution (+/-): 0.8868 % / 1.2935 %
||T1||/||T2|| : 6.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.642389 |
| 2 2 | 2 1 | 50 | | 0.246127 |
| 3 3 | 1 1 | 54 | | 0.642389 |
| 3 3 | 2 1 | 55 | | 0.246127 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033226 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.034356 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.030039 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.030039 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029532
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2526123568 6.8739318981
2 0.2844039786 7.7390259331
3 0.3432484347 9.3402650360
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.774740855050169
@@ 2 2 -106.742949233266899
@@ 2 3 -106.684104777190072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8959 %
Double Excitation Contribution : 7.1041 %
||T1||/||T2|| : 3.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.878631 |
| 1 2 | 2 1 | 22 | | 0.310676 |
| 1 2 | 3 1 | 23 | | -0.216418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057442 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.056850 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.063519 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100481 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.092603 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057054 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083568 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.080460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4991 %
Double Excitation Contribution : 7.5009 %
||T1||/||T2|| : 3.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.917200 |
| 2 1 | 2 4 | 17 | | 0.273199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062573 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.088089 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093822 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060059 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.056745 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085576 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092192 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060026 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.058544 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.071017 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.073237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.192353
Printed all double excitations greater than 0.054776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3186 %
Double Excitation Contribution : 6.6814 %
||T1||/||T2|| : 3.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.267747 |
| 1 2 | 2 1 | 22 | | 0.886376 |
| 1 2 | 3 1 | 23 | | 0.225497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.058145 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.060201 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.083405 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.096182 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058039 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.071467 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.081087 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.052781 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.053571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193203
Printed all double excitations greater than 0.051697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515537491 6.8451257161
2 0.2831911246 7.7060224976
3 0.3400981111 9.2545403705
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.775799462790545
@@ 2 2 -106.744162087238678
@@ 2 3 -106.687255100775928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5394 %
Double Excitation Contribution (+/-): 0.7615 % / 1.6991 %
||T1||/||T2|| : 6.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.891205 |
| 1 2 | 2 1 | 22 | | 0.336711 |
| 1 2 | 3 1 | 23 | | -0.215554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045435 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046359 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036637 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042260 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.037492 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.040742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0930 %
Double Excitation Contribution (+/-): 1.0211 % / 1.8859 %
||T1||/||T2|| : 5.7792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.932876 |
| 2 1 | 2 4 | 17 | | 0.295545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | -0.034543 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043537 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043099 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047278 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039789 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043423 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042606 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046776 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036156 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.037357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5894 %
Double Excitation Contribution (+/-): 0.7464 % / 1.6641 %
||T1||/||T2|| : 6.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.295868 |
| 1 2 | 2 1 | 22 | | 0.890940 |
| 1 2 | 3 1 | 23 | | 0.237872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041607 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.044858 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.032705 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035637 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035929 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031052
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2526123568 6.8739318981
2 0.2844039786 7.7390259331
3 0.3432484347 9.3402650360
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.774740855050169
@@ 3 2 -106.742949233266899
@@ 3 3 -106.684104777190072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8959 %
Double Excitation Contribution : 7.1041 %
||T1||/||T2|| : 3.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.878631 |
| 1 3 | 2 1 | 24 | | 0.310676 |
| 1 3 | 3 1 | 25 | | -0.216418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.080460 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.063519 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100481 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.092603 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057054 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057442 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.056850 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4991 %
Double Excitation Contribution : 7.5009 %
||T1||/||T2|| : 3.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.917200 |
| 3 1 | 2 4 | 17 | | 0.273199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.056745 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085576 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092192 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060026 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062573 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.088089 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093822 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060059 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.058544 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.071017 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.073237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.192353
Printed all double excitations greater than 0.054776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3186 %
Double Excitation Contribution : 6.6814 %
||T1||/||T2|| : 3.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.267747 |
| 1 3 | 2 1 | 24 | | 0.886376 |
| 1 3 | 3 1 | 25 | | 0.225497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.053571 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.058145 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.071467 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.081087 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.052781 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.060201 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.083405 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.096182 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193203
Printed all double excitations greater than 0.051697
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515537491 6.8451257161
2 0.2831911246 7.7060224976
3 0.3400981111 9.2545403705
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.775799462790545
@@ 3 2 -106.744162087238678
@@ 3 3 -106.687255100775943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5394 %
Double Excitation Contribution (+/-): 0.7615 % / 1.6991 %
||T1||/||T2|| : 6.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.891205 |
| 1 3 | 2 1 | 24 | | 0.336711 |
| 1 3 | 3 1 | 25 | | -0.215554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.040742 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045435 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046359 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042260 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036637 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.037492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0930 %
Double Excitation Contribution (+/-): 1.0211 % / 1.8859 %
||T1||/||T2|| : 5.7792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.932876 |
| 3 1 | 2 4 | 17 | | 0.295545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043423 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046776 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.034543 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043537 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043099 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047278 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036156 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.037357 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039789 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5894 %
Double Excitation Contribution (+/-): 0.7464 % / 1.6641 %
||T1||/||T2|| : 6.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.295868 |
| 1 3 | 2 1 | 24 | | 0.890940 |
| 1 3 | 3 1 | 25 | | 0.237872 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035637 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040551 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041607 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.044858 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.032705 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031052
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3256557289 8.8615431590
2 0.3271105081 8.9011297138
3 0.4335663648 11.7979409323
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.701697482997915
@@ 4 2 -106.700242703831876
@@ 4 3 -106.593786847114686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0445 %
Double Excitation Contribution : 6.9555 %
||T1||/||T2|| : 3.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.648895 |
| 2 3 | 2 1 | 15 | | 0.198300 |
| 3 2 | 1 1 | 9 | | 0.648919 |
| 3 2 | 2 1 | 10 | | 0.198308 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067024 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069067 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059263 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061232 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059265 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061235 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067023 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3065 %
Double Excitation Contribution : 6.6935 %
||T1||/||T2|| : 3.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.650261 |
| 2 3 | 2 1 | 15 | | 0.197065 |
| 3 2 | 1 1 | 9 | | -0.650194 |
| 3 2 | 2 1 | 10 | | -0.197044 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065821 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.068868 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059013 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061386 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059007 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.061379 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065827 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193191
Printed all double excitations greater than 0.051744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4558 %
Double Excitation Contribution : 6.5442 %
||T1||/||T2|| : 3.7790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.195029 |
| 2 3 | 2 1 | 15 | | 0.651586 |
| 3 2 | 1 1 | 9 | | -0.195030 |
| 3 2 | 2 1 | 10 | | 0.651588 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.064122 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.055504 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.069856 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.062906 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.064122 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.055504 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.069856 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.062906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193345
Printed all double excitations greater than 0.051163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3233595744 8.7990616170
2 0.3265907131 8.8869853738
3 0.4298560941 11.6969793324
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.703993637483777
@@ 4 2 -106.700762498778275
@@ 4 3 -106.597497117754855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6620 %
Double Excitation Contribution (+/-): 0.6853 % / 1.6527 %
||T1||/||T2|| : 6.4631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.656902 |
| 2 3 | 2 1 | 15 | | 0.220926 |
| 3 2 | 1 1 | 9 | | 0.656915 |
| 3 2 | 2 1 | 10 | | 0.220930 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032814 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034574 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.030618 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.030619 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032813 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5247 %
Double Excitation Contribution (+/-): 0.7176 % / 1.7577 %
||T1||/||T2|| : 6.2769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.663709 |
| 2 3 | 2 1 | 15 | | -0.204354 |
| 3 2 | 1 1 | 9 | | 0.663732 |
| 3 2 | 2 1 | 10 | | 0.204360 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034078 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035321 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034077 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7694 %
Double Excitation Contribution (+/-): 0.6614 % / 1.5692 %
||T1||/||T2|| : 6.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.219098 |
| 2 3 | 2 1 | 15 | | 0.656868 |
| 3 2 | 1 1 | 9 | | -0.219161 |
| 3 2 | 2 1 | 10 | | 0.657054 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.031154 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.031143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029870
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.0273532118867479
Iter. 1: Coupled cluster CCSD energy : -107.0210642134796757
Iter. 2: Coupled cluster CCSD energy : -107.0231161268181097
Iter. 3: Coupled cluster CCSD energy : -107.0242366191817212
Iter. 4: Coupled cluster CCSD energy : -107.0241787829019273
Iter. 5: Coupled cluster CCSD energy : -107.0241598206963403
Iter. 6: Coupled cluster CCSD energy : -107.0241456181805120
Iter. 7: Coupled cluster CCSD energy : -107.0241382227635540
Iter. 8: Coupled cluster CCSD energy : -107.0241372229452992
Iter. 9: Coupled cluster CCSD energy : -107.0241386454461008
Iter. 10: Coupled cluster CCSD energy : -107.0241388955469972
Iter. 11: Coupled cluster CCSD energy : -107.0241391958616077
Iter. 12: Coupled cluster CCSD energy : -107.0241392379968204
Iter. 13: Coupled cluster CCSD energy : -107.0241391914011189
Iter. 14: Coupled cluster CCSD energy : -107.0241391707575360
Iter. 15: Coupled cluster CCSD energy : -107.0241391685613621
CCSD energy converged to within 0.10D-07 is -107.024139168561
Final 2-norm of the CC vector function: 1.47074682D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0273532119
Total CCSD energy: -107.0241391686
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2487473118 6.7687586732
2 0.3389268375 9.2226683949
3 0.3510122529 9.5515292755
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.775391856740299
@@ 1 2 -106.685212331038244
@@ 1 3 -106.673126915681863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4311 %
Double Excitation Contribution : 4.5689 %
||T1||/||T2|| : 4.5702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.867726 |
| 1 1 | 2 4 | 38 | | 0.352535 |
| 1 1 | 3 4 | 39 | | -0.235802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.043073 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063474 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.056153 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.064497 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050264 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.056153 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.064497 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6179 %
Double Excitation Contribution : 4.3821 %
||T1||/||T2|| : 4.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.300641 |
| 1 1 | 2 4 | 38 | | -0.859054 |
| 1 1 | 3 4 | 39 | | -0.277210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.063861 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.048183 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.062747 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.050283 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.048183 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.062747 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.050283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6187 %
Double Excitation Contribution : 4.3813 %
||T1||/||T2|| : 4.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.638086 |
| 2 2 | 2 1 | 50 | | -0.249303 |
| 3 3 | 1 1 | 54 | | 0.638086 |
| 3 3 | 2 1 | 55 | | 0.249303 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.060853 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.062596 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.042130 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.042940 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.042940 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.060853 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062596 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.042130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041863
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466228073 6.7109479649
2 0.3330609551 9.0630496150
3 0.3397438226 9.2448996892
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.777516361242860
@@ 1 2 -106.691078213445181
@@ 1 3 -106.684395345980064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3571 %
Double Excitation Contribution (+/-): 0.4941 % / 1.1488 %
||T1||/||T2|| : 7.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.872535 |
| 1 1 | 2 4 | 38 | | 0.376784 |
| 1 1 | 3 4 | 39 | | -0.234260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.031697 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.028699 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.026292 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.032607 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.028699 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.026292 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.032607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4752 %
Double Excitation Contribution (+/-): 0.5013 % / 1.0235 %
||T1||/||T2|| : 8.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.294698 |
| 1 1 | 2 4 | 38 | | -0.832491 |
| 1 1 | 3 4 | 39 | | -0.304027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.030662 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.030541 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.030541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7168 %
Double Excitation Contribution (+/-): 0.4573 % / 0.8259 %
||T1||/||T2|| : 8.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | -0.237958 |
| 2 2 | 1 1 | 49 | | 0.590475 |
| 2 2 | 2 1 | 50 | | 0.291332 |
| 3 3 | 1 1 | 54 | | 0.590475 |
| 3 3 | 2 1 | 55 | | 0.291332 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.024451 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.024451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022656
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798918217 7.6162438983
2 0.3217590790 8.7555099220
3 0.3696883623 10.0597320640
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.744247346831514
@@ 2 2 -106.702380089551966
@@ 2 3 -106.654450806280764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3183 %
Double Excitation Contribution : 4.6817 %
||T1||/||T2|| : 4.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.871992 |
| 1 2 | 2 1 | 22 | | 0.350290 |
| 1 2 | 3 1 | 23 | | -0.225443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.044972 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.072676 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.080685 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058612 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056778 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.062536 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.045205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195262
Printed all double excitations greater than 0.043275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4842 %
Double Excitation Contribution : 4.5158 %
||T1||/||T2|| : 4.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.896483 |
| 2 1 | 2 4 | 17 | | 0.363059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.057990 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068527 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051746 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.054998 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066281 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051079 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.043127 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.064476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5844 %
Double Excitation Contribution : 4.4156 %
||T1||/||T2|| : 4.6526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.297750 |
| 1 2 | 2 1 | 22 | | 0.870374 |
| 1 2 | 3 1 | 23 | | 0.280428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.046010 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.063314 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081223 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058802 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.049222 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061391 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2763965764 7.5211334339
2 0.3192478715 8.6871764899
3 0.3657359193 9.9521806201
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.747742592192338
@@ 2 2 -106.704891297051958
@@ 2 3 -106.658403249237537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3553 % / 1.1239 %
||T1||/||T2|| : 8.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.871596 |
| 1 2 | 2 1 | 22 | | 0.381967 |
| 1 2 | 3 1 | 23 | | -0.221784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033497 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.039199 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.028967 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028796 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.025691 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.031544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4506 %
Double Excitation Contribution (+/-): 0.4477 % / 1.1017 %
||T1||/||T2|| : 7.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.898598 |
| 2 1 | 2 4 | 17 | | 0.388752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027317 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026374 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033584 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025678 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027716 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027527 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033347 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025625 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.032506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5736 %
Double Excitation Contribution (+/-): 0.3430 % / 1.0833 %
||T1||/||T2|| : 8.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.335593 |
| 1 2 | 2 1 | 22 | | 0.860573 |
| 1 2 | 3 1 | 23 | | 0.293991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.031068 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037506 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.028835 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.024414 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024003 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023886
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798918217 7.6162438983
2 0.3217590790 8.7555099220
3 0.3696883623 10.0597320640
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.744247346831514
@@ 3 2 -106.702380089551966
@@ 3 3 -106.654450806280764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3183 %
Double Excitation Contribution : 4.6817 %
||T1||/||T2|| : 4.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.871992 |
| 1 3 | 2 1 | 24 | | 0.350290 |
| 1 3 | 3 1 | 25 | | -0.225443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.062536 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.045205 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.072676 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.080685 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058612 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.044972 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195262
Printed all double excitations greater than 0.043275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4842 %
Double Excitation Contribution : 4.5158 %
||T1||/||T2|| : 4.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.896483 |
| 3 1 | 2 4 | 17 | | 0.363059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.054998 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066281 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051079 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.057990 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068527 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051746 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.043127 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.064476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5844 %
Double Excitation Contribution : 4.4156 %
||T1||/||T2|| : 4.6526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.297750 |
| 1 3 | 2 1 | 24 | | 0.870374 |
| 1 3 | 3 1 | 25 | | 0.280428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.046010 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.049222 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061391 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045564 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.063314 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081223 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042027
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2763965764 7.5211334339
2 0.3192478715 8.6871764899
3 0.3657359193 9.9521806201
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.747742592192338
@@ 3 2 -106.704891297051958
@@ 3 3 -106.658403249237551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3553 % / 1.1239 %
||T1||/||T2|| : 8.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.871596 |
| 1 3 | 2 1 | 24 | | 0.381967 |
| 1 3 | 3 1 | 25 | | -0.221784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.031544 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033497 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.039199 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.028967 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028796 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.025691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4506 %
Double Excitation Contribution (+/-): 0.4477 % / 1.1017 %
||T1||/||T2|| : 7.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.898598 |
| 3 1 | 2 4 | 17 | | 0.388752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027716 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033347 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025625 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027317 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026374 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033584 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025678 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.032506 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5736 %
Double Excitation Contribution (+/-): 0.3430 % / 1.0833 %
||T1||/||T2|| : 8.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.335593 |
| 1 3 | 2 1 | 24 | | 0.860573 |
| 1 3 | 3 1 | 25 | | 0.293991 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.024414 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030694 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.031068 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037506 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.028835 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3510124589 9.5515348829
2 0.3525136557 9.5923845238
3 0.4562365820 12.4148289235
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.673126709614920
@@ 4 2 -106.671625512889150
@@ 4 3 -106.567902586560081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3425 %
Double Excitation Contribution : 4.6575 %
||T1||/||T2|| : 4.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.637167 |
| 2 3 | 2 1 | 15 | | 0.248934 |
| 3 2 | 1 1 | 9 | | 0.637167 |
| 3 2 | 2 1 | 10 | | 0.248934 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049873 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058286 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047100 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047100 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049873 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6059 %
Double Excitation Contribution : 4.3941 %
||T1||/||T2|| : 4.6645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.638174 |
| 2 3 | 2 1 | 15 | | 0.248848 |
| 3 2 | 1 1 | 9 | | -0.638174 |
| 3 2 | 2 1 | 10 | | -0.248848 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.048213 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057588 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046921 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046921 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.048213 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.057588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3850 %
Double Excitation Contribution : 4.6150 %
||T1||/||T2|| : 4.5462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.258781 |
| 2 3 | 2 1 | 15 | | 0.634938 |
| 3 2 | 1 1 | 9 | | -0.258781 |
| 3 2 | 2 1 | 10 | | 0.634939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.048935 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.046554 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.055252 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.057465 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.048935 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.046554 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.055252 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.057465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042965
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3468542078 9.4383831135
2 0.3518202221 9.5735152372
3 0.4520171920 12.3000134807
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.677284960752857
@@ 4 2 -106.672318946432370
@@ 4 3 -106.572121976573484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution (+/-): 0.2967 % / 1.0647 %
||T1||/||T2|| : 8.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.635224 |
| 2 3 | 2 1 | 15 | | 0.275681 |
| 3 2 | 1 1 | 9 | | 0.635225 |
| 3 2 | 2 1 | 10 | | 0.275681 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.023852 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028600 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.023852 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5517 %
Double Excitation Contribution (+/-): 0.3121 % / 1.1362 %
||T1||/||T2|| : 8.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.646246 |
| 2 3 | 2 1 | 15 | | -0.255972 |
| 3 2 | 1 1 | 9 | | 0.646247 |
| 3 2 | 2 1 | 10 | | 0.255972 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.025149 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029485 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.025149 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.3162 % / 1.0863 %
||T1||/||T2|| : 8.3845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.289634 |
| 2 3 | 2 1 | 15 | | 0.630653 |
| 3 2 | 1 1 | 9 | | -0.289634 |
| 3 2 | 2 1 | 10 | | 0.630652 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.027773 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.027773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023686
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.0241391685613621
Iter. 1: Coupled cluster CC3 energy : -107.0278445057021912
Iter. 2: Coupled cluster CC3 energy : -107.0273901654626485
Iter. 3: Coupled cluster CC3 energy : -107.0274810265090792
Iter. 4: Coupled cluster CC3 energy : -107.0275100634046481
Iter. 5: Coupled cluster CC3 energy : -107.0275153532570727
Iter. 6: Coupled cluster CC3 energy : -107.0275147248091940
Iter. 7: Coupled cluster CC3 energy : -107.0275145856516161
Iter. 8: Coupled cluster CC3 energy : -107.0275145688667777
Iter. 9: Coupled cluster CC3 energy : -107.0275145476303038
Iter. 10: Coupled cluster CC3 energy : -107.0275145835160941
Iter. 11: Coupled cluster CC3 energy : -107.0275145805415491
CC3 energy converged to within 0.10D-07 is -107.027514580542
Final 2-norm of the CC vector function: 6.19938636D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0241391686
Total CC3 energy: -107.0275145805
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.351012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2459867539 6.6936400706
2 0.3382263833 9.2036080659
3 0.3524617503 9.5909721069
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.781527826654070
@@ 1 2 -106.689288197242092
@@ 1 3 -106.675052830233426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2093 %
Double Excitation Contribution : 8.7907 %
||T1||/||T2|| : 3.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.851513 |
| 1 1 | 2 4 | 38 | | 0.334607 |
| 1 1 | 3 4 | 39 | | -0.237120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067380 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065164 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060587 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096759 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096003 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060587 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096759 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191007
Printed all double excitations greater than 0.059298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9956 %
Double Excitation Contribution : 8.0044 %
||T1||/||T2|| : 3.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.281313 |
| 1 1 | 2 4 | 38 | | -0.850443 |
| 1 1 | 3 4 | 39 | | -0.265864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.065729 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082170 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.091079 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082170 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.091079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.191829
Printed all double excitations greater than 0.056584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0851 %
Double Excitation Contribution : 6.9149 %
||T1||/||T2|| : 3.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.628513 |
| 2 2 | 2 1 | 50 | | -0.248286 |
| 3 3 | 1 1 | 54 | | 0.628513 |
| 3 3 | 2 1 | 55 | | 0.248286 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084118 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.078343 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058954 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058954 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084118 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.078343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192961
Printed all double excitations greater than 0.052593
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= 0.352462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245983 6.693527
2 0.338222 9.203488
3 0.352464 9.591021
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.675051045051603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2040 %
Double Excitation Contribution : 8.7960 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.851490 |
| 1 1 | 2 4 | 38 | | 0.334580 |
| 1 1 | 3 4 | 39 | | -0.237128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067413 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065166 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060621 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096800 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096030 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060621 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096800 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9912 %
Double Excitation Contribution : 8.0088 %
||T1||/||T2|| : 3.3891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.281282 |
| 1 1 | 2 4 | 38 | | -0.850424 |
| 1 1 | 3 4 | 39 | | -0.265872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.065735 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082202 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.091103 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082202 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.091103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.191824
Printed all double excitations greater than 0.056600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0851 %
Double Excitation Contribution : 6.9149 %
||T1||/||T2|| : 3.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.628513 |
| 2 2 | 2 1 | 50 | | -0.248286 |
| 3 3 | 1 1 | 54 | | 0.628513 |
| 3 3 | 2 1 | 55 | | 0.248286 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084118 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.078343 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058954 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058954 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084118 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.078343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192961
Printed all double excitations greater than 0.052593
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= 0.338222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246028 6.694769
2 0.338247 9.204177
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.689267283426432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2565 %
Double Excitation Contribution : 8.7435 %
||T1||/||T2|| : 3.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.851698 |
| 1 1 | 2 4 | 38 | | 0.334818 |
| 1 1 | 3 4 | 39 | | -0.237122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067159 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065174 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060257 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096364 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.095744 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060257 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096364 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.095744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191057
Printed all double excitations greater than 0.059139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0333 %
Double Excitation Contribution : 7.9667 %
||T1||/||T2|| : 3.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.281518 |
| 1 1 | 2 4 | 38 | | -0.850564 |
| 1 1 | 3 4 | 39 | | -0.265983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.065741 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.081856 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090862 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.081856 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191868
Printed all double excitations greater than 0.056451
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246326 6.702870
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246326 6.702877
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.781188381050868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5670 %
Double Excitation Contribution : 8.4330 %
||T1||/||T2|| : 3.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.852911 |
| 1 1 | 2 4 | 38 | | 0.335990 |
| 1 1 | 3 4 | 39 | | -0.237193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.065722 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065270 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093713 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.094004 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093713 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.094004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191381
Printed all double excitations greater than 0.058079
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.339744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2445749440 6.6552227680
2 0.3337996132 9.0831495249
3 0.3426424543 9.3237754716
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.782939636590086
@@ 1 2 -106.693714967305496
@@ 1 3 -106.684872126206059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4929 %
Double Excitation Contribution (+/-): 1.2317 % / 2.2754 %
||T1||/||T2|| : 5.2454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.869326 |
| 1 1 | 2 4 | 38 | | 0.358853 |
| 1 1 | 3 4 | 39 | | -0.239777 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043572 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049740 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042039 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.048977 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043572 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049740 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042039 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.048977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9389 %
Double Excitation Contribution (+/-): 1.1399 % / 1.9211 %
||T1||/||T2|| : 5.6275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.284435 |
| 1 1 | 2 4 | 38 | | -0.852863 |
| 1 1 | 3 4 | 39 | | -0.295867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037784 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040578 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038176 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045588 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037784 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040578 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038176 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8364 %
Double Excitation Contribution (+/-): 0.9137 % / 1.2499 %
||T1||/||T2|| : 6.7245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.605018 |
| 2 2 | 2 1 | 50 | | 0.294834 |
| 3 3 | 1 1 | 54 | | 0.605018 |
| 3 3 | 2 1 | 55 | | 0.294834 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032359 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.034302 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033040 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033040 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029418
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= 0.342642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244561 6.654849
2 0.333792 9.082942
3 0.342641 9.323740
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.684873411989443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4880 %
Double Excitation Contribution (+/-): 1.2336 % / 2.2784 %
||T1||/||T2|| : 5.2415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.869313 |
| 1 1 | 2 4 | 38 | | 0.358807 |
| 1 1 | 3 4 | 39 | | -0.239790 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043615 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049786 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042067 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049009 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043615 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049786 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042067 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9352 %
Double Excitation Contribution (+/-): 1.1415 % / 1.9233 %
||T1||/||T2|| : 5.6239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.284391 |
| 1 1 | 2 4 | 38 | | -0.852891 |
| 1 1 | 3 4 | 39 | | -0.295861 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037818 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040613 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038201 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045614 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037818 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040613 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038201 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8346 %
Double Excitation Contribution (+/-): 0.9147 % / 1.2507 %
||T1||/||T2|| : 6.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.605026 |
| 2 2 | 2 1 | 50 | | 0.294847 |
| 3 3 | 1 1 | 54 | | 0.605026 |
| 3 3 | 2 1 | 55 | | 0.294847 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032370 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.034335 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033062 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033062 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029431
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= 0.333792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244593 6.655710
2 0.333804 9.083275
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.693710350202934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5032 %
Double Excitation Contribution (+/-): 1.2274 % / 2.2694 %
||T1||/||T2|| : 5.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.869348 |
| 1 1 | 2 4 | 38 | | 0.358945 |
| 1 1 | 3 4 | 39 | | -0.239762 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043474 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049643 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041975 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.048915 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043474 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049643 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041975 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.048915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9466 %
Double Excitation Contribution (+/-): 1.1365 % / 1.9169 %
||T1||/||T2|| : 5.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.284563 |
| 1 1 | 2 4 | 38 | | -0.852889 |
| 1 1 | 3 4 | 39 | | -0.295907 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037710 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040507 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038129 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045537 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037710 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040507 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038129 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244838 6.662384
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244841 6.662452
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.782673950602927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6449 %
Double Excitation Contribution (+/-): 1.1669 % / 2.1882 %
||T1||/||T2|| : 5.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.869678 |
| 1 1 | 2 4 | 38 | | 0.359987 |
| 1 1 | 3 4 | 39 | | -0.239563 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042069 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048313 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041066 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.048028 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042069 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048313 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041066 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.048028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.369688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802271007 7.6253673045
2 0.3206575611 8.7255360948
3 0.3718704592 10.1191099405
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.747287479794537
@@ 2 2 -106.706857019446176
@@ 2 3 -106.655644121381656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0070 %
Double Excitation Contribution : 7.9930 %
||T1||/||T2|| : 3.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.857393 |
| 1 2 | 2 1 | 22 | | 0.340016 |
| 1 2 | 3 1 | 23 | | -0.225635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.063109 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103312 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.104308 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057617 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089622 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.087455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7309 %
Double Excitation Contribution : 8.2691 %
||T1||/||T2|| : 3.3307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.879807 |
| 2 1 | 2 4 | 17 | | 0.354166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064613 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.095569 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098484 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.060374 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093055 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096436 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.066476 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.066200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7230 %
Double Excitation Contribution : 7.2770 %
||T1||/||T2|| : 3.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.287974 |
| 1 2 | 2 1 | 22 | | 0.859649 |
| 1 2 | 3 1 | 23 | | 0.272007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.059811 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089384 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.102766 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058420 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076481 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053952
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= 0.371870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280224 7.625295
2 0.320651 8.725348
3 0.371869 10.119082
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 -106.655645133568868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0013 %
Double Excitation Contribution : 7.9987 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.857367 |
| 1 2 | 2 1 | 22 | | 0.339996 |
| 1 2 | 3 1 | 23 | | -0.225639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.063147 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103359 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.104339 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057619 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089668 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.087486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7244 %
Double Excitation Contribution : 8.2756 %
||T1||/||T2|| : 3.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.879768 |
| 2 1 | 2 4 | 17 | | 0.354168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064658 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.095622 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098519 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.060420 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093109 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096473 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.066513 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.066206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191546
Printed all double excitations greater than 0.057535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7182 %
Double Excitation Contribution : 7.2818 %
||T1||/||T2|| : 3.5683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.287955 |
| 1 2 | 2 1 | 22 | | 0.859635 |
| 1 2 | 3 1 | 23 | | 0.271996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.059842 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089420 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.102793 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058424 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076519 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053970
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= 0.320651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280281 7.626821
2 0.320767 8.728511
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= 0.320767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280281 7.626822
2 0.320767 8.728513
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.706747632141372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1310 %
Double Excitation Contribution : 7.8690 %
||T1||/||T2|| : 3.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.857994 |
| 1 2 | 2 1 | 22 | | 0.340227 |
| 1 2 | 3 1 | 23 | | -0.225729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.062295 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102345 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.103659 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057700 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.088498 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.086725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8765 %
Double Excitation Contribution : 8.1235 %
||T1||/||T2|| : 3.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.880500 |
| 2 1 | 2 4 | 17 | | 0.354413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063582 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094269 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097626 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059245 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091706 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095554 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.065733 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.066247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191704
Printed all double excitations greater than 0.057003
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280322 7.627957
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.747192304909319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2261 %
Double Excitation Contribution : 7.7739 %
||T1||/||T2|| : 3.4444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.858413 |
| 1 2 | 2 1 | 22 | | 0.340493 |
| 1 2 | 3 1 | 23 | | -0.225775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.061669 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.101594 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.103151 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057761 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087622 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.086150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192069
Printed all double excitations greater than 0.055763
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.365736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778978008 7.5619838288
2 0.3187690243 8.6741463949
3 0.3683175830 10.0224312620
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.749616779737337
@@ 2 2 -106.708745556226816
@@ 2 3 -106.659196997552954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2839 %
Double Excitation Contribution (+/-): 0.7481 % / 1.9680 %
||T1||/||T2|| : 5.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.869428 |
| 1 2 | 2 1 | 22 | | 0.370872 |
| 1 2 | 3 1 | 23 | | -0.225097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049128 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051522 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039841 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045677 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038356 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9414 %
Double Excitation Contribution (+/-): 0.9857 % / 2.0728 %
||T1||/||T2|| : 5.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.894017 |
| 2 1 | 2 4 | 17 | | 0.381630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046507 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041105 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049048 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043040 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047178 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042650 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4958 %
Double Excitation Contribution (+/-): 0.6771 % / 1.8270 %
||T1||/||T2|| : 6.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.321738 |
| 1 2 | 2 1 | 22 | | 0.861644 |
| 1 2 | 3 1 | 23 | | 0.286607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044336 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048297 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033865 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038149 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034658 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031649
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= 0.368318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277891 7.561807
2 0.318761 8.673916
3 0.368336 10.022932
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.659178613818824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2812 %
Double Excitation Contribution (+/-): 0.7488 % / 1.9700 %
||T1||/||T2|| : 5.9817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.869426 |
| 1 2 | 2 1 | 22 | | 0.370836 |
| 1 2 | 3 1 | 23 | | -0.225108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049156 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051540 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039869 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045710 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038371 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9382 %
Double Excitation Contribution (+/-): 0.9869 % / 2.0749 %
||T1||/||T2|| : 5.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.893993 |
| 2 1 | 2 4 | 17 | | 0.381640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046542 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041128 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049072 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043073 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047213 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042672 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4957 %
Double Excitation Contribution (+/-): 0.6772 % / 1.8271 %
||T1||/||T2|| : 6.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.321687 |
| 1 2 | 2 1 | 22 | | 0.861665 |
| 1 2 | 3 1 | 23 | | 0.286595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044335 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048296 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033864 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038147 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034658 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031650
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= 0.318761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277911 7.562354
2 0.318841 8.676115
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.708673211960246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3311 %
Double Excitation Contribution (+/-): 0.7315 % / 1.9374 %
||T1||/||T2|| : 6.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.869627 |
| 1 2 | 2 1 | 22 | | 0.370996 |
| 1 2 | 3 1 | 23 | | -0.225115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048637 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051192 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039247 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045134 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.037971 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0002 %
Double Excitation Contribution (+/-): 0.9639 % / 2.0360 %
||T1||/||T2|| : 5.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.894317 |
| 2 1 | 2 4 | 17 | | 0.381667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045858 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040676 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048619 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042336 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046515 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042201 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034640
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277928 7.562808
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.749586503860058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3697 %
Double Excitation Contribution (+/-): 0.7181 % / 1.9122 %
||T1||/||T2|| : 6.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.869709 |
| 1 2 | 2 1 | 22 | | 0.371279 |
| 1 2 | 3 1 | 23 | | -0.225069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048229 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.050914 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038760 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044683 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.037652 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.043740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.369688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802271007 7.6253673045
2 0.3206575611 8.7255360948
3 0.3718704592 10.1191099405
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.747287479794551
@@ 3 2 -106.706857019446176
@@ 3 3 -106.655644121381656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0070 %
Double Excitation Contribution : 7.9930 %
||T1||/||T2|| : 3.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.857393 |
| 1 3 | 2 1 | 24 | | 0.340016 |
| 1 3 | 3 1 | 25 | | -0.225635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.087455 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.063109 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103312 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.104308 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057617 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7309 %
Double Excitation Contribution : 8.2691 %
||T1||/||T2|| : 3.3307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.879807 |
| 3 1 | 2 4 | 17 | | 0.354166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.060374 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093055 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096436 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064613 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.095569 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098484 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.066476 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.066200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7230 %
Double Excitation Contribution : 7.2770 %
||T1||/||T2|| : 3.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.287974 |
| 1 3 | 2 1 | 24 | | 0.859649 |
| 1 3 | 3 1 | 25 | | 0.272007 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076481 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083335 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.059811 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089384 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.102766 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053952
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= 0.371870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280224 7.625295
2 0.320651 8.725348
3 0.371869 10.119082
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 -106.655645133568868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0013 %
Double Excitation Contribution : 7.9987 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.857367 |
| 1 3 | 2 1 | 24 | | 0.339996 |
| 1 3 | 3 1 | 25 | | -0.225639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.087486 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.063147 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103359 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.104339 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057619 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7244 %
Double Excitation Contribution : 8.2756 %
||T1||/||T2|| : 3.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.879768 |
| 3 1 | 2 4 | 17 | | 0.354168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.060420 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093109 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096473 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064658 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.095622 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098519 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.066513 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.066206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191546
Printed all double excitations greater than 0.057535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7182 %
Double Excitation Contribution : 7.2818 %
||T1||/||T2|| : 3.5683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.287955 |
| 1 3 | 2 1 | 24 | | 0.859635 |
| 1 3 | 3 1 | 25 | | 0.271996 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076519 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083362 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.059842 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089420 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.102793 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053970
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= 0.320651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280281 7.626821
2 0.320767 8.728511
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= 0.320767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280281 7.626822
2 0.320767 8.728513
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.706747632141372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1310 %
Double Excitation Contribution : 7.8690 %
||T1||/||T2|| : 3.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.857994 |
| 1 3 | 2 1 | 24 | | 0.340227 |
| 1 3 | 3 1 | 25 | | -0.225729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.086725 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.062295 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102345 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.103659 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057700 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.088498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8765 %
Double Excitation Contribution : 8.1235 %
||T1||/||T2|| : 3.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.880500 |
| 3 1 | 2 4 | 17 | | 0.354413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059245 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091706 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095554 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063582 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094269 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097626 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.065733 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.066247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191704
Printed all double excitations greater than 0.057003
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280322 7.627957
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.747192304909319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2261 %
Double Excitation Contribution : 7.7739 %
||T1||/||T2|| : 3.4444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.858413 |
| 1 3 | 2 1 | 24 | | 0.340493 |
| 1 3 | 3 1 | 25 | | -0.225775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.086150 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.061669 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.101594 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.103151 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057761 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192069
Printed all double excitations greater than 0.055763
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.365736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778978008 7.5619838288
2 0.3187690243 8.6741463949
3 0.3683175830 10.0224312620
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.749616779737337
@@ 3 2 -106.708745556226816
@@ 3 3 -106.659196997552954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2839 %
Double Excitation Contribution (+/-): 0.7481 % / 1.9680 %
||T1||/||T2|| : 5.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.869428 |
| 1 3 | 2 1 | 24 | | 0.370872 |
| 1 3 | 3 1 | 25 | | -0.225097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044402 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049128 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051522 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045677 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039841 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9414 %
Double Excitation Contribution (+/-): 0.9857 % / 2.0728 %
||T1||/||T2|| : 5.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.894017 |
| 3 1 | 2 4 | 17 | | 0.381630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047178 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048938 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046507 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041105 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049048 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043040 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4958 %
Double Excitation Contribution (+/-): 0.6771 % / 1.8270 %
||T1||/||T2|| : 6.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.321738 |
| 1 3 | 2 1 | 24 | | 0.861644 |
| 1 3 | 3 1 | 25 | | 0.286607 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038149 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042084 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044336 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048297 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033865 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031649
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= 0.368318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277891 7.561807
2 0.318761 8.673916
3 0.368336 10.022932
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.659178613818824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2812 %
Double Excitation Contribution (+/-): 0.7488 % / 1.9700 %
||T1||/||T2|| : 5.9817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.869426 |
| 1 3 | 2 1 | 24 | | 0.370836 |
| 1 3 | 3 1 | 25 | | -0.225108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044424 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049156 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051540 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045710 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039869 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9382 %
Double Excitation Contribution (+/-): 0.9869 % / 2.0749 %
||T1||/||T2|| : 5.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.893993 |
| 3 1 | 2 4 | 17 | | 0.381640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047213 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048961 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046542 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041128 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049072 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043073 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4957 %
Double Excitation Contribution (+/-): 0.6772 % / 1.8271 %
||T1||/||T2|| : 6.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | -0.321687 |
| 1 3 | 2 1 | 24 | | 0.861665 |
| 1 3 | 3 1 | 25 | | 0.286595 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038147 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042083 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044335 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048296 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033864 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031650
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= 0.318761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277911 7.562354
2 0.318841 8.676115
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.708673211960246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3311 %
Double Excitation Contribution (+/-): 0.7315 % / 1.9374 %
||T1||/||T2|| : 6.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.869627 |
| 1 3 | 2 1 | 24 | | 0.370996 |
| 1 3 | 3 1 | 25 | | -0.225115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044042 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048637 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051192 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045134 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039247 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0002 %
Double Excitation Contribution (+/-): 0.9639 % / 2.0360 %
||T1||/||T2|| : 5.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.894317 |
| 3 1 | 2 4 | 17 | | 0.381667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046515 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048499 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045858 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040676 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048619 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042336 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034640
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277928 7.562808
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.749586503860073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3697 %
Double Excitation Contribution (+/-): 0.7181 % / 1.9122 %
||T1||/||T2|| : 6.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.869709 |
| 1 3 | 2 1 | 24 | | 0.371279 |
| 1 3 | 3 1 | 25 | | -0.225069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.043740 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048229 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.050914 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044683 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038760 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.037652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.456237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3524037970 9.5893951161
2 0.3540570538 9.6343825220
3 0.4574367737 12.4474878022
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.675110783582767
@@ 4 2 -106.673457526786692
@@ 4 3 -106.570077806794046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3530 %
Double Excitation Contribution : 7.6470 %
||T1||/||T2|| : 3.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.626024 |
| 2 3 | 2 1 | 15 | | 0.247328 |
| 3 2 | 1 1 | 9 | | 0.626024 |
| 3 2 | 2 1 | 10 | | 0.247328 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070452 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074573 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063440 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064327 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063440 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064327 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070452 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5832 %
Double Excitation Contribution : 7.4168 %
||T1||/||T2|| : 3.5331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.627423 |
| 2 3 | 2 1 | 15 | | 0.246130 |
| 3 2 | 1 1 | 9 | | -0.627423 |
| 3 2 | 2 1 | 10 | | -0.246130 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.069460 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074113 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063526 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064416 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063526 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064416 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069460 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6045 %
Double Excitation Contribution : 7.3955 %
||T1||/||T2|| : 3.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.253474 |
| 2 3 | 2 1 | 15 | | 0.625991 |
| 3 2 | 1 1 | 9 | | -0.253474 |
| 3 2 | 2 1 | 10 | | 0.625991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067423 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.060983 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071986 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.071233 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067423 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.060983 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071986 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.071233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054389
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= 0.457437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352404 9.589397
2 0.354057 9.634390
3 0.457437 12.447506
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.570077154520661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3530 %
Double Excitation Contribution : 7.6470 %
||T1||/||T2|| : 3.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.626023 |
| 2 3 | 2 1 | 15 | | 0.247330 |
| 3 2 | 1 1 | 9 | | 0.626023 |
| 3 2 | 2 1 | 10 | | 0.247330 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070452 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074573 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063440 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064327 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063440 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064327 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070452 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5832 %
Double Excitation Contribution : 7.4168 %
||T1||/||T2|| : 3.5331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.627423 |
| 2 3 | 2 1 | 15 | | 0.246130 |
| 3 2 | 1 1 | 9 | | -0.627423 |
| 3 2 | 2 1 | 10 | | -0.246130 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.069460 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074113 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063526 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064416 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063526 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064416 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069460 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6045 %
Double Excitation Contribution : 7.3955 %
||T1||/||T2|| : 3.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.253478 |
| 2 3 | 2 1 | 15 | | 0.625989 |
| 3 2 | 1 1 | 9 | | -0.253478 |
| 3 2 | 2 1 | 10 | | 0.625989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067423 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.060983 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071985 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.071232 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067423 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.060983 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071986 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.071232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054389
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= 0.354057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352462 9.590969
2 0.354098 9.635506
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.673416240473912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5731 %
Double Excitation Contribution : 7.4269 %
||T1||/||T2|| : 3.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.626849 |
| 2 3 | 2 1 | 15 | | 0.247440 |
| 3 2 | 1 1 | 9 | | 0.626849 |
| 3 2 | 2 1 | 10 | | 0.247440 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069102 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073664 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061926 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063327 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061926 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063327 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069102 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192430
Printed all double excitations greater than 0.054505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8084 %
Double Excitation Contribution : 7.1916 %
||T1||/||T2|| : 3.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.628192 |
| 2 3 | 2 1 | 15 | | 0.246397 |
| 3 2 | 1 1 | 9 | | -0.628192 |
| 3 2 | 2 1 | 10 | | -0.246397 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068058 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.073186 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061981 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063395 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061981 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063395 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068058 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192674
Printed all double excitations greater than 0.053634
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352461 9.590950
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 -106.675053656585391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5761 %
Double Excitation Contribution : 7.4239 %
||T1||/||T2|| : 3.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.626853 |
| 2 3 | 2 1 | 15 | | 0.247458 |
| 3 2 | 1 1 | 9 | | 0.626853 |
| 3 2 | 2 1 | 10 | | 0.247458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069080 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073650 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061907 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063312 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061907 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063312 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069080 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192433
Printed all double excitations greater than 0.054494
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.452017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3491058011 9.4996520824
2 0.3535111122 9.6195266975
3 0.4538090787 12.3487731980
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.678408779486716
@@ 4 2 -106.674003468306864
@@ 4 3 -106.573705501858853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5957 %
Double Excitation Contribution (+/-): 0.5680 % / 1.8363 %
||T1||/||T2|| : 6.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632262 |
| 2 3 | 2 1 | 15 | | 0.273391 |
| 3 2 | 1 1 | 9 | | 0.632262 |
| 3 2 | 2 1 | 10 | | 0.273391 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034815 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037231 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031734 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031734 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034815 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4632 %
Double Excitation Contribution (+/-): 0.6050 % / 1.9318 %
||T1||/||T2|| : 6.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.642255 |
| 2 3 | 2 1 | 15 | | -0.255426 |
| 3 2 | 1 1 | 9 | | 0.642255 |
| 3 2 | 2 1 | 10 | | 0.255426 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036102 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038263 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032385 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032385 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036102 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5421 %
Double Excitation Contribution (+/-): 0.6372 % / 1.8207 %
||T1||/||T2|| : 6.2996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.282044 |
| 2 3 | 2 1 | 15 | | 0.629738 |
| 3 2 | 1 1 | 9 | | -0.282044 |
| 3 2 | 2 1 | 10 | | 0.629738 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032584 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035055 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032584 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031355
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= 0.453809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349119 9.500010
2 0.353524 9.619887
3 0.453822 12.349114
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.573692980118636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5958 %
Double Excitation Contribution (+/-): 0.5680 % / 1.8362 %
||T1||/||T2|| : 6.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632255 |
| 2 3 | 2 1 | 15 | | 0.273408 |
| 3 2 | 1 1 | 9 | | 0.632255 |
| 3 2 | 2 1 | 10 | | 0.273408 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034815 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037230 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031734 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031734 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034815 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4632 %
Double Excitation Contribution (+/-): 0.6050 % / 1.9318 %
||T1||/||T2|| : 6.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.642255 |
| 2 3 | 2 1 | 15 | | -0.255426 |
| 3 2 | 1 1 | 9 | | 0.642255 |
| 3 2 | 2 1 | 10 | | 0.255426 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036102 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038263 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032385 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032385 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036102 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5421 %
Double Excitation Contribution (+/-): 0.6372 % / 1.8207 %
||T1||/||T2|| : 6.2996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.282065 |
| 2 3 | 2 1 | 15 | | 0.629729 |
| 3 2 | 1 1 | 9 | | -0.282065 |
| 3 2 | 2 1 | 10 | | 0.629729 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032584 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035054 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032584 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031356
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= 0.353524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349111 9.499790
2 0.353542 9.620364
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.673972707224578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6750 %
Double Excitation Contribution (+/-): 0.5462 % / 1.7788 %
||T1||/||T2|| : 6.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632509 |
| 2 3 | 2 1 | 15 | | 0.273505 |
| 3 2 | 1 1 | 9 | | 0.632509 |
| 3 2 | 2 1 | 10 | | 0.273505 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034115 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036757 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031218 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031218 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034115 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197661
Printed all double excitations greater than 0.030496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5452 %
Double Excitation Contribution (+/-): 0.5815 % / 1.8733 %
||T1||/||T2|| : 6.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.642606 |
| 2 3 | 2 1 | 15 | | -0.255350 |
| 3 2 | 1 1 | 9 | | 0.642606 |
| 3 2 | 2 1 | 10 | | 0.255350 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035399 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037784 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031871 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031871 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035399 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031336
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349107 9.499690
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.678407369124372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6780 %
Double Excitation Contribution (+/-): 0.5453 % / 1.7767 %
||T1||/||T2|| : 6.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.632522 |
| 2 3 | 2 1 | 15 | | 0.273508 |
| 3 2 | 1 1 | 9 | | 0.632522 |
| 3 2 | 2 1 | 10 | | 0.273508 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034082 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036736 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031200 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031200 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034082 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030476
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8133825563
Total MP2 energy: -107.0238894894
Total CC2 energy: -107.0273532119
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2096174 | 5.70398 | 46005.704 | 92.46 |
| ^1A1 | 2 | 0.2998553 | 8.15948 | 65810.622 | 92.80 |
| ^1A1 | 3 | 0.3256549 | 8.86152 | 71472.994 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2090467 | 5.68845 | 45880.437 | 97.00 |
| ^3A1 | 2 | 0.2969159 | 8.07949 | 65165.517 | 97.15 |
| ^3A1 | 3 | 0.3181695 | 8.65783 | 69830.133 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2526124 | 6.87393 | 55442.003 | 92.90 |
| ^1B1 | 2 | 0.2844040 | 7.73903 | 62419.458 | 92.50 |
| ^1B1 | 3 | 0.3432484 | 9.34027 | 75334.323 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2515537 | 6.84513 | 55209.666 | 97.54 |
| ^3B1 | 2 | 0.2831911 | 7.70602 | 62153.267 | 97.09 |
| ^3B1 | 3 | 0.3400981 | 9.25454 | 74642.907 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2526124 | 6.87393 | 55442.003 | 92.90 |
| ^1B2 | 2 | 0.2844040 | 7.73903 | 62419.458 | 92.50 |
| ^1B2 | 3 | 0.3432484 | 9.34027 | 75334.323 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2515537 | 6.84513 | 55209.666 | 97.54 |
| ^3B2 | 2 | 0.2831911 | 7.70602 | 62153.267 | 97.09 |
| ^3B2 | 3 | 0.3400981 | 9.25454 | 74642.907 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3256557 | 8.86154 | 71473.170 | 93.04 |
| ^1A2 | 2 | 0.3271105 | 8.90113 | 71792.458 | 93.31 |
| ^1A2 | 3 | 0.4335664 | 11.79794 | 95156.817 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3233596 | 8.79906 | 70969.223 | 97.66 |
| ^3A2 | 2 | 0.3265907 | 8.88699 | 71678.376 | 97.52 |
| ^3A2 | 3 | 0.4298561 | 11.69698 | 94342.507 | 97.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8177358001
2 ^1A1 -106.7274979542
3 ^1A1 -106.7016982846
1 ^3A1 -106.8183065559
2 ^3A1 -106.7304372665
3 ^3A1 -106.7091837102
1 ^1B1 -106.7747408551
2 ^1B1 -106.7429492333
3 ^1B1 -106.6841047772
1 ^3B1 -106.7757994628
2 ^3B1 -106.7441620872
3 ^3B1 -106.6872551008
1 ^1B2 -106.7747408551
2 ^1B2 -106.7429492333
3 ^1B2 -106.6841047772
1 ^3B2 -106.7757994628
2 ^3B2 -106.7441620872
3 ^3B2 -106.6872551008
1 ^1A2 -106.7016974830
2 ^1A2 -106.7002427038
3 ^1A2 -106.5937868471
1 ^3A2 -106.7039936375
2 ^3A2 -106.7007624988
3 ^3A2 -106.5974971178
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0273532119
Total CCSD energy: -107.0241391686
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2487473 | 6.76876 | 54593.724 | 95.43 |
| ^1A1 | 2 | 0.3389268 | 9.22267 | 74385.842 | 95.62 |
| ^1A1 | 3 | 0.3510123 | 9.55153 | 77038.284 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2466228 | 6.71095 | 54127.449 | 98.36 |
| ^3A1 | 2 | 0.3330610 | 9.06305 | 73098.430 | 98.48 |
| ^3A1 | 3 | 0.3397438 | 9.24490 | 74565.150 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2798918 | 7.61624 | 61429.154 | 95.32 |
| ^1B1 | 2 | 0.3217591 | 8.75551 | 70617.955 | 95.48 |
| ^1B1 | 3 | 0.3696884 | 10.05973 | 81137.216 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2763966 | 7.52113 | 60662.036 | 98.52 |
| ^3B1 | 2 | 0.3192479 | 8.68718 | 70066.808 | 98.45 |
| ^3B1 | 3 | 0.3657359 | 9.95218 | 80269.755 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2798918 | 7.61624 | 61429.154 | 95.32 |
| ^1B2 | 2 | 0.3217591 | 8.75551 | 70617.955 | 95.48 |
| ^1B2 | 3 | 0.3696884 | 10.05973 | 81137.216 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2763966 | 7.52113 | 60662.036 | 98.52 |
| ^3B2 | 2 | 0.3192479 | 8.68718 | 70066.808 | 98.45 |
| ^3B2 | 3 | 0.3657359 | 9.95218 | 80269.755 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3510125 | 9.55153 | 77038.329 | 95.34 |
| ^1A2 | 2 | 0.3525137 | 9.59238 | 77367.804 | 95.61 |
| ^1A2 | 3 | 0.4562366 | 12.41483 | 100132.355 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3468542 | 9.43838 | 76125.699 | 98.64 |
| ^3A2 | 2 | 0.3518202 | 9.57352 | 77215.613 | 98.55 |
| ^3A2 | 3 | 0.4520172 | 12.30001 | 99206.306 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7753918567
2 ^1A1 -106.6852123310
3 ^1A1 -106.6731269157
1 ^3A1 -106.7775163612
2 ^3A1 -106.6910782134
3 ^3A1 -106.6843953460
1 ^1B1 -106.7442473468
2 ^1B1 -106.7023800896
3 ^1B1 -106.6544508063
1 ^3B1 -106.7477425922
2 ^3B1 -106.7048912971
3 ^3B1 -106.6584032492
1 ^1B2 -106.7442473468
2 ^1B2 -106.7023800896
3 ^1B2 -106.6544508063
1 ^3B2 -106.7477425922
2 ^3B2 -106.7048912971
3 ^3B2 -106.6584032492
1 ^1A2 -106.6731267096
2 ^1A2 -106.6716255129
3 ^1A2 -106.5679025866
1 ^3A2 -106.6772849608
2 ^3A2 -106.6723189464
3 ^3A2 -106.5721219766
Total SCF energy: -106.8133825563
Total RSTAR energy: -107.0241391686
Total CC3 energy: -107.0275145805
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2463262 | 6.70288 | 54062.351 | 91.57 |
| ^1A1 | 2 | 0.3382473 | 9.20418 | 74236.700 | 92.03 |
| ^1A1 | 3 | 0.3524635 | 9.59102 | 77356.804 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2448406 | 6.66245 | 53736.307 | 96.64 |
| ^3A1 | 2 | 0.3338042 | 9.08328 | 73261.560 | 96.95 |
| ^3A1 | 3 | 0.3426412 | 9.32374 | 75201.043 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2803223 | 7.62796 | 61523.628 | 92.23 |
| ^1B1 | 2 | 0.3207669 | 8.72851 | 70400.207 | 91.88 |
| ^1B1 | 3 | 0.3718694 | 10.11908 | 81615.909 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2779281 | 7.56281 | 60998.162 | 97.37 |
| ^3B1 | 2 | 0.3188414 | 8.67611 | 69977.591 | 97.00 |
| ^3B1 | 3 | 0.3683360 | 10.02293 | 80840.400 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2803223 | 7.62796 | 61523.628 | 92.23 |
| ^1B2 | 2 | 0.3207669 | 8.72851 | 70400.207 | 91.88 |
| ^1B2 | 3 | 0.3718694 | 10.11908 | 81615.909 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2779281 | 7.56281 | 60998.162 | 97.37 |
| ^3B2 | 2 | 0.3188414 | 8.67611 | 69977.591 | 97.00 |
| ^3B2 | 3 | 0.3683360 | 10.02293 | 80840.400 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3524609 | 9.59095 | 77356.231 | 92.58 |
| ^1A2 | 2 | 0.3540983 | 9.63551 | 77715.602 | 92.81 |
| ^1A2 | 3 | 0.4574374 | 12.44751 | 100395.910 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3491072 | 9.49969 | 76620.176 | 97.68 |
| ^3A2 | 2 | 0.3535419 | 9.62036 | 77593.472 | 97.55 |
| ^3A2 | 3 | 0.4538216 | 12.34911 | 99602.328 | 97.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7811883811
2 ^1A1 -106.6892672834
3 ^1A1 -106.6750510451
1 ^3A1 -106.7826739506
2 ^3A1 -106.6937103502
3 ^3A1 -106.6848734120
1 ^1B1 -106.7471923049
2 ^1B1 -106.7067476321
3 ^1B1 -106.6556451336
1 ^3B1 -106.7495865039
2 ^3B1 -106.7086732120
3 ^3B1 -106.6591786138
1 ^1B2 -106.7471923049
2 ^1B2 -106.7067476321
3 ^1B2 -106.6556451336
1 ^3B2 -106.7495865039
2 ^3B2 -106.7086732120
3 ^3B2 -106.6591786138
1 ^1A2 -106.6750536566
2 ^1A2 -106.6734162405
3 ^1A2 -106.5700771545
1 ^3A2 -106.6784073691
2 ^3A2 -106.6739727072
3 ^3A2 -106.5736929801
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1025.726 140.528
Date and time (Linux) : Wed Oct 9 16:42:36 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 6 seconds
Total wall time used in DALTON: 2 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 16:42:36 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink