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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 16:41:25 2019
Host name : nazare062.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 2.600
*******************************************************************
*********** 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 0.70121192 Isotope 1
3 : 0.00000000 0.00000000 -1.89878808 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 -1.8987880793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.699336 0.000000 1.000000 0.000000
IC 9.699336 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52104.50 MHz ( 1.738019 cm-1)
@ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294
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
-26.383190 -2.527513 -1.585486 -0.706308 -0.180876
-0.105827
Huckel EWMO eigenvalues for symmetry : 2
-0.737886 -0.122114
Huckel EWMO eigenvalues for symmetry : 3
-0.737886 -0.122114
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:41:25 2019
Host name : nazare062.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 -106.836305583 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974686
@ MULPOP Li 0.70; F -0.70;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.905267201 7.24D-01 -6.90D-02 4 1 1 0
Virial theorem: -V/T = 2.009093
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.924201199 6.32D-02 -1.89D-02 4 1 1 0
Virial theorem: -V/T = 1.997577
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.924932299 1.69D-02 -7.31D-04 4 1 1 0
Virial theorem: -V/T = 1.997490
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.925001340 3.26D-03 -6.90D-05 4 1 1 0
Virial theorem: -V/T = 1.997479
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.925004083 5.87D-04 -2.74D-06 4 1 1 0
Virial theorem: -V/T = 1.997487
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.925004150 1.38D-04 -6.69D-08 4 1 1 0
Virial theorem: -V/T = 1.997492
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.925004152 1.74D-05 -2.06D-09 4 1 1 0
Virial theorem: -V/T = 1.997490
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.925004152 1.84D-06 -3.77D-11 4 1 1 0
Virial theorem: -V/T = 1.997491
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.925004152 2.40D-07 -2.42D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.925004151978 2.40D-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 -26.12510037 -2.42848000 -1.39905480 -0.51336839 0.00251926
0.08527049 0.15624306 0.30690603 0.37118786 0.52703921
0.77795675 1.73174637 2.44139947 4.12061542 4.13821333
8.39117438
2 B1 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445
4.12475990
3 B2 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445
4.12475990
4 A2 0.37118786 4.13821333
E(LUMO) : 0.00251926 au (symmetry 1)
- E(HOMO) : -0.49054571 au (symmetry 2)
------------------------------------------
gap : 0.49306497 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: -106.925004151978
@ Nuclear repulsion: 10.384615384615
@ Electronic energy: -117.309619536594
@ Final gradient norm: 0.000000240052
Date and time (Linux) : Wed Oct 9 16:41:25 2019
Host name : nazare062.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 0.0005 0.9982 -0.1284 -0.1737 0.1499 -0.1474 -0.3910
2 Li :s 0.0013 0.0160 0.0072 -0.0122 0.0798 -0.1628 -1.2158
3 Li :s -0.0002 -0.0033 -0.0001 -0.0559 -0.8994 0.4904 1.5498
4 Li :pz 0.0008 -0.0053 0.0400 0.0518 0.1625 -0.4566 0.7008
5 Li :pz -0.0002 0.0024 -0.0061 -0.0514 0.4441 1.0815 -0.3170
6 Li :dxx -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671
7 Li :dyy -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671
8 Li :dzz 0.0001 -0.0040 0.0109 -0.0016 -0.0221 -0.0474 -0.1861
9 F :s 1.0006 -0.0011 -0.0106 -0.0074 -0.0026 -0.0124 0.0059
10 F :s 0.0039 0.0472 0.9394 -0.0911 0.0216 -0.1175 -0.0166
11 F :s -0.0023 -0.0058 0.0365 0.0395 0.0356 0.1083 -0.0507
12 F :pz -0.0005 -0.0292 -0.0475 -0.9368 -0.0114 -0.0370 -0.0469
13 F :pz 0.0005 0.0090 -0.0165 -0.0779 -0.0143 -0.0798 0.0628
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3057 -0.0000 0.4043 -1.2489 0.5440 0.7126 0.1307
2 Li :s 0.7898 -0.0000 0.9809 -4.6963 0.9986 1.6522 0.3158
3 Li :s -0.7608 -0.0000 -0.4863 -0.1842 -0.1921 -0.2783 0.0423
4 Li :pz 0.7817 -0.0000 1.3746 -0.3816 0.0310 1.1122 0.0328
5 Li :pz -0.4714 0.0000 -0.4313 0.1831 -0.1217 -0.3078 -0.0257
6 Li :dxx 0.2638 -0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866
7 Li :dyy 0.2638 0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866
8 Li :dzz -0.2947 0.0000 0.7169 1.1535 -0.3430 0.1396 -0.1046
9 F :s -0.0022 -0.0000 0.0751 -0.0217 -0.0024 0.7571 0.0136
10 F :s -0.1419 -0.0000 -0.1171 0.0287 -0.0116 3.0671 0.0712
11 F :s -0.0547 0.0000 -1.3974 0.4008 0.0656 -4.9057 -0.0679
12 F :pz 0.1825 -0.0000 -0.0643 -0.0704 -1.3906 -0.0509 -0.0544
13 F :pz 0.1216 0.0000 0.1280 -0.4305 1.8921 0.2761 0.1017
14 F :dxx 0.0025 -0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855
15 F :dyy 0.0025 0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855
16 F :dzz -0.0026 0.0000 0.0231 -0.0041 0.0065 0.1535 -0.5835
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962
2 Li :px 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458
3 Li :dxz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633
4 F :px -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593
5 F :px -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096
6 F :dxz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962
2 Li :py 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458
3 Li :dyz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633
4 F :py -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593
5 F :py -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096
6 F :dyz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9996 -0.0515
2 F :dxy -0.0077 1.0009
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 16:41:25 2019
Host name : nazare062.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 : -107.1377549937947009
Iter. 1: Coupled cluster CC2 energy : -107.1375262020109034
Iter. 2: Coupled cluster CC2 energy : -107.1404290499103666
Iter. 3: Coupled cluster CC2 energy : -107.1415180212136988
Iter. 4: Coupled cluster CC2 energy : -107.1415458996627166
Iter. 5: Coupled cluster CC2 energy : -107.1415369459215867
Iter. 6: Coupled cluster CC2 energy : -107.1415461908460856
Iter. 7: Coupled cluster CC2 energy : -107.1415489809330097
Iter. 8: Coupled cluster CC2 energy : -107.1415479099590158
Iter. 9: Coupled cluster CC2 energy : -107.1415478122737568
Iter. 10: Coupled cluster CC2 energy : -107.1415478531280598
Iter. 11: Coupled cluster CC2 energy : -107.1415477694765599
Iter. 12: Coupled cluster CC2 energy : -107.1415477399288818
Iter. 13: Coupled cluster CC2 energy : -107.1415477572032984
Iter. 14: Coupled cluster CC2 energy : -107.1415477574345516
CC2 energy converged to within 0.10D-07 is -107.141547757435
Final 2-norm of the CC vector function: 2.57178251D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9250041520
Total MP2 energy: -107.1377549938
Total CC2 energy: -107.1415477574
+--------------------------------------------+
! 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. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2124677273 5.7815409590
2 0.2872145628 7.8155058185
3 0.2952848508 8.0351095273
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.929080030164812
@@ 1 2 -106.854333194653051
@@ 1 3 -106.846262906603627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3079 %
Double Excitation Contribution : 7.6921 %
||T1||/||T2|| : 3.4642
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 | | 0.889374 |
| 1 1 | 2 4 | 38 | | -0.296720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.083128 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.075459 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.065221 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.083142 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091879 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.058289 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.065221 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.083142 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091879 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.058289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192154
Printed all double excitations greater than 0.055469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2658 %
Double Excitation Contribution : 6.7342 %
||T1||/||T2|| : 3.7215
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 | | -0.646147 |
| 2 2 | 2 1 | 50 | | 0.209401 |
| 3 3 | 1 1 | 54 | | 0.646147 |
| 3 3 | 2 1 | 55 | | -0.209401 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.053498 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.076610 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073260 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062184 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062184 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.053498 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.076610 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.073260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193148
Printed all double excitations greater than 0.051901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0069 %
Double Excitation Contribution : 7.9931 %
||T1||/||T2|| : 3.3927
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 | | 0.657671 |
| 3 3 | 1 1 | 54 | | 0.657671 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.074426 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073504 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.094900 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062927 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062927 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.074426 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.073504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.191840
Printed all double excitations greater than 0.056544
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2116109260 5.7582262101
2 0.2804940359 7.6326309798
3 0.2852808036 7.7628855545
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.929936831446369
@@ 1 2 -106.861053721521728
@@ 1 3 -106.856266953834862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8623 %
Double Excitation Contribution (+/-): 1.1705 % / 1.9671 %
||T1||/||T2|| : 5.5561
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 | | 0.906304 |
| 1 1 | 2 4 | 38 | | -0.311356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040190 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.038553 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037247 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.042216 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042742 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046745 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037247 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.042216 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042742 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7438 %
Double Excitation Contribution (+/-): 0.9693 % / 1.2869 %
||T1||/||T2|| : 6.5820
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 | | 0.642866 |
| 2 2 | 2 1 | 50 | | -0.247877 |
| 3 3 | 1 1 | 54 | | 0.642866 |
| 3 3 | 2 1 | 55 | | -0.247877 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034665 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.040970 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5777 %
Double Excitation Contribution (+/-): 0.6842 % / 1.7381 %
||T1||/||T2|| : 6.3469
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 | | 0.654265 |
| 2 2 | 2 1 | 50 | | -0.227811 |
| 3 3 | 1 1 | 54 | | -0.654265 |
| 3 3 | 2 1 | 55 | | 0.227811 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.035958 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.046052 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.033173 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.031799 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.033173 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.031799 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031128
*******************************************************************************
--------------------------
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 0.2174451193 5.9169826868
2 0.2836652325 7.7189236280
3 0.3082190193 8.3870661541
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.924102638101402
@@ 2 2 -106.857882524953951
@@ 2 3 -106.833328738167580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3897 %
Double Excitation Contribution : 7.6103 %
||T1||/||T2|| : 3.4843
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 | | 0.888914 |
| 1 2 | 2 1 | 22 | | -0.300508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.067846 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.063323 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.076648 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.097099 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.099786 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060559 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.063736 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.081227 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.086985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192239
Printed all double excitations greater than 0.055173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5074 %
Double Excitation Contribution : 7.4926 %
||T1||/||T2|| : 3.5138
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 | | 0.911139 |
| 2 1 | 2 4 | 17 | | -0.292802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072827 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.081597 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094973 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059413 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066128 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.078846 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093251 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059397 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.080866 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.076457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192362
Printed all double excitations greater than 0.054745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0198 %
Double Excitation Contribution : 6.9802 %
||T1||/||T2|| : 3.6505
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 | | 0.263069 |
| 1 2 | 2 1 | 22 | | 0.883574 |
| 1 2 | 3 1 | 23 | | 0.236446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.063194 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.071166 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.079204 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099272 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061028 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.059638 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.067792 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083556 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.055313 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.060947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.052840
*******************************************************************************
--------------------------
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 0.2168631335 5.9011460465
2 0.2824398924 7.6855804278
3 0.3047776666 8.2934221836
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.924684623939811
@@ 2 2 -106.859107865052323
@@ 2 3 -106.836770090867944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3029 %
Double Excitation Contribution (+/-): 0.8428 % / 1.8543 %
||T1||/||T2|| : 6.0064
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 | | 0.905212 |
| 1 2 | 2 1 | 22 | | -0.324405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034410 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034778 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044570 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.050366 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036060 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041272 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040860 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1061 %
Double Excitation Contribution (+/-): 1.0197 % / 1.8742 %
||T1||/||T2|| : 5.7927
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 | | 0.927012 |
| 2 1 | 2 4 | 17 | | -0.314505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040003 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043845 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047830 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036949 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040018 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043291 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047330 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.040804 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.039045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4882 %
Double Excitation Contribution (+/-): 0.7774 % / 1.7344 %
||T1||/||T2|| : 6.2300
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 | | 0.287272 |
| 1 2 | 2 1 | 22 | | 0.889277 |
| 1 2 | 3 1 | 23 | | 0.252218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.032904 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.039386 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046362 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.033821 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037008 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031697
*******************************************************************************
--------------------------
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 0.2174451193 5.9169826868
2 0.2836652325 7.7189236280
3 0.3082190193 8.3870661541
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.924102638101402
@@ 3 2 -106.857882524953951
@@ 3 3 -106.833328738167580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3897 %
Double Excitation Contribution : 7.6103 %
||T1||/||T2|| : 3.4843
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 | | 0.888914 |
| 1 3 | 2 1 | 24 | | -0.300508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.086985 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.076648 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.097099 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.099786 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060559 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.067846 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.063323 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.063736 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.081227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192239
Printed all double excitations greater than 0.055173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5074 %
Double Excitation Contribution : 7.4926 %
||T1||/||T2|| : 3.5138
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 | | 0.911139 |
| 3 1 | 2 4 | 17 | | -0.292802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066128 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.078846 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093251 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059397 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072827 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.081597 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094973 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059413 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.080866 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.076457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192362
Printed all double excitations greater than 0.054745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0198 %
Double Excitation Contribution : 6.9802 %
||T1||/||T2|| : 3.6505
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 | | 0.263069 |
| 1 3 | 2 1 | 24 | | 0.883574 |
| 1 3 | 3 1 | 25 | | 0.236446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.060947 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.063194 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.059638 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.067792 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083556 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.055313 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.071166 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.079204 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099272 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.052840
*******************************************************************************
--------------------------
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 0.2168631335 5.9011460465
2 0.2824398924 7.6855804278
3 0.3047776666 8.2934221836
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.924684623939811
@@ 3 2 -106.859107865052323
@@ 3 3 -106.836770090867944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3029 %
Double Excitation Contribution (+/-): 0.8428 % / 1.8543 %
||T1||/||T2|| : 6.0064
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 | | 0.905212 |
| 1 3 | 2 1 | 24 | | -0.324405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044246 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034778 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044570 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.050366 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034410 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041272 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036060 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1061 %
Double Excitation Contribution (+/-): 1.0197 % / 1.8742 %
||T1||/||T2|| : 5.7927
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 | | 0.927012 |
| 3 1 | 2 4 | 17 | | -0.314505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040018 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047330 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040003 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043845 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047830 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.040804 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.039045 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.036949 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4882 %
Double Excitation Contribution (+/-): 0.7774 % / 1.7344 %
||T1||/||T2|| : 6.2300
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 | | 0.287272 |
| 1 3 | 2 1 | 24 | | 0.889277 |
| 1 3 | 3 1 | 25 | | 0.252218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.033821 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041817 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.032904 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.039386 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046362 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031697
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2872154249 7.8155292774
2 0.2887090151 7.8561719353
3 0.3894666162 10.5979257316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.854332332557732
@@ 4 2 -106.852838742314773
@@ 4 3 -106.752081141189720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6301 %
Double Excitation Contribution : 7.3699 %
||T1||/||T2|| : 3.5452
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 | | 0.643947 |
| 2 3 | 2 1 | 15 | | -0.208686 |
| 3 2 | 1 1 | 9 | | 0.643937 |
| 3 2 | 2 1 | 10 | | -0.208682 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.055981 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.063495 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071585 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.056237 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063406 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.056237 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063405 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.055982 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063495 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192489
Printed all double excitations greater than 0.054295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9544 %
Double Excitation Contribution : 7.0456 %
||T1||/||T2|| : 3.6323
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 | | -0.645562 |
| 2 3 | 2 1 | 15 | | 0.207308 |
| 3 2 | 1 1 | 9 | | 0.645621 |
| 3 2 | 2 1 | 10 | | -0.207327 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.061957 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071366 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.055952 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063599 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.055957 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063605 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061951 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8443 %
Double Excitation Contribution : 7.1557 %
||T1||/||T2|| : 3.6021
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 | | 0.206404 |
| 2 3 | 2 1 | 15 | | 0.645267 |
| 3 2 | 1 1 | 9 | | 0.206387 |
| 3 2 | 2 1 | 10 | | 0.645209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.061995 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.060463 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.067392 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.067989 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.061999 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.060468 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.067397 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.067995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192711
Printed all double excitations greater than 0.053500
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852810676 7.7628927372
2 0.2881554463 7.8411085617
3 0.3872619044 10.5379324715
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.856266689874886
@@ 4 2 -106.853392311125972
@@ 4 3 -106.754285852999388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5777 %
Double Excitation Contribution (+/-): 0.6843 % / 1.7380 %
||T1||/||T2|| : 6.3469
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 | | 0.654266 |
| 2 3 | 2 1 | 15 | | -0.227803 |
| 3 2 | 1 1 | 9 | | 0.654267 |
| 3 2 | 2 1 | 10 | | -0.227804 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035955 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031807 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031807 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4285 %
Double Excitation Contribution (+/-): 0.7144 % / 1.8571 %
||T1||/||T2|| : 6.1553
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 | | 0.660085 |
| 2 3 | 2 1 | 15 | | -0.214534 |
| 3 2 | 1 1 | 9 | | -0.660022 |
| 3 2 | 2 1 | 10 | | 0.214514 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032314 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036691 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032259 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.032256 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032317 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.7412 % / 1.7525 %
||T1||/||T2|| : 6.2531
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 | | 0.226647 |
| 2 3 | 2 1 | 15 | | 0.653614 |
| 3 2 | 1 1 | 9 | | 0.226631 |
| 3 2 | 2 1 | 10 | | 0.653583 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033804 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
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 : -107.1415477574345516
Iter. 1: Coupled cluster CCSD energy : -107.1343763496039685
Iter. 2: Coupled cluster CCSD energy : -107.1365402591002578
Iter. 3: Coupled cluster CCSD energy : -107.1377839876419387
Iter. 4: Coupled cluster CCSD energy : -107.1377027793415806
Iter. 5: Coupled cluster CCSD energy : -107.1376747661984865
Iter. 6: Coupled cluster CCSD energy : -107.1376549169892911
Iter. 7: Coupled cluster CCSD energy : -107.1376461544964513
Iter. 8: Coupled cluster CCSD energy : -107.1376435998402883
Iter. 9: Coupled cluster CCSD energy : -107.1376438652836640
Iter. 10: Coupled cluster CCSD energy : -107.1376439180705944
Iter. 11: Coupled cluster CCSD energy : -107.1376439465660866
Iter. 12: Coupled cluster CCSD energy : -107.1376439440739574
CCSD energy converged to within 0.10D-07 is -107.137643944074
Final 2-norm of the CC vector function: 8.99359230D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1415477574
Total CCSD energy: -107.1376439441
+--------------------------------------------+
! 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 0.2524130529 6.8685085614
2 0.3135362779 8.5317561225
3 0.3318887982 9.0311536033
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.885230891198333
@@ 1 2 -106.824107666142851
@@ 1 3 -106.805755145855599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4869 %
Double Excitation Contribution : 4.5131 %
||T1||/||T2|| : 4.5997
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 | | 0.883765 |
| 1 1 | 2 4 | 38 | | -0.347879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.053905 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.068960 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.051956 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066801 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050059 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.051956 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066801 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4832 %
Double Excitation Contribution : 4.5168 %
||T1||/||T2|| : 4.5978
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 | | -0.634042 |
| 2 2 | 2 1 | 50 | | 0.257098 |
| 3 3 | 1 1 | 54 | | 0.634042 |
| 3 3 | 2 1 | 55 | | -0.257098 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.058554 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.064700 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.043598 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.043368 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.043368 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.058554 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.064700 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.043598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3208 %
Double Excitation Contribution : 4.6792 %
||T1||/||T2|| : 4.5134
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 | | 0.295355 |
| 2 2 | 1 1 | 49 | | 0.633418 |
| 3 3 | 1 1 | 54 | | 0.633418 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.051348 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.060040 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.043305 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.051594 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.045841 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.045841 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.051348 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.060040 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.043305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043263
--------------------------
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 0.2504776878 6.8158445996
2 0.3027594020 8.2385024120
3 0.3096844208 8.4269417590
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.887166256244143
@@ 1 2 -106.834884542036448
@@ 1 3 -106.827959523246065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3687 %
Double Excitation Contribution (+/-): 0.5012 % / 1.1302 %
||T1||/||T2|| : 7.7653
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 | | 0.887638 |
| 1 1 | 2 4 | 38 | | -0.362751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.034518 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.026213 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027637 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033656 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.026213 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027637 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7147 %
Double Excitation Contribution (+/-): 0.4987 % / 0.7866 %
||T1||/||T2|| : 8.7638
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 | | 0.616570 |
| 2 2 | 2 1 | 50 | | -0.298985 |
| 3 3 | 1 1 | 54 | | 0.616570 |
| 3 3 | 2 1 | 55 | | -0.298985 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025907 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6032 %
Double Excitation Contribution (+/-): 0.2976 % / 1.0992 %
||T1||/||T2|| : 8.4020
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 | | 0.633568 |
| 2 2 | 2 1 | 50 | | -0.278639 |
| 3 3 | 1 1 | 54 | | -0.633568 |
| 3 3 | 2 1 | 55 | | 0.278639 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.027281 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.026361 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.023799 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025471 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.023799 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.025471 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.027281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023637
*******************************************************************************
--------------------------
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 0.2480907615 6.7508930298
2 0.3194092492 8.6915678011
3 0.3359448768 9.1415251169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.889553182586468
@@ 2 2 -106.818234694841351
@@ 2 3 -106.801699067238644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2206 %
Double Excitation Contribution : 4.7794 %
||T1||/||T2|| : 4.4635
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 | | 0.886294 |
| 1 2 | 2 1 | 22 | | -0.340069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.050806 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.046443 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.067070 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084464 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061621 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.052782 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.065887 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.047361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5146 %
Double Excitation Contribution : 4.4854 %
||T1||/||T2|| : 4.6146
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 | | 0.892311 |
| 2 1 | 2 4 | 17 | | -0.373749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.052912 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068959 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050478 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.049743 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066518 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049804 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.051616 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.068192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4860 %
Double Excitation Contribution : 4.5140 %
||T1||/||T2|| : 4.5993
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 | | 0.296356 |
| 1 2 | 2 1 | 22 | | 0.868297 |
| 1 2 | 3 1 | 23 | | 0.287501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.050255 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.044523 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.058311 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082598 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061456 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.045244 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062148 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.047356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042492
*******************************************************************************
--------------------------
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 0.2453416262 6.6760852526
2 0.3168689695 8.6224432745
3 0.3315017005 9.0206201377
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.892302317895997
@@ 2 2 -106.820774974528334
@@ 2 3 -106.806142243604313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4619 %
Double Excitation Contribution (+/-): 0.3753 % / 1.1628 %
||T1||/||T2|| : 8.0008
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 | | 0.887674 |
| 1 2 | 2 1 | 22 | | -0.371108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | -0.025509 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.031350 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041378 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.030654 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.026778 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027325 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.4365 % / 1.0877 %
||T1||/||T2|| : 8.0381
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 | | 0.894303 |
| 2 1 | 2 4 | 17 | | -0.398419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026349 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033741 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025036 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025088 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027797 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033492 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.024994 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.025631 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.034377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution (+/-): 0.3488 % / 1.1048 %
||T1||/||T2|| : 8.2336
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 | | 0.333349 |
| 1 2 | 2 1 | 22 | | 0.857974 |
| 1 2 | 3 1 | 23 | | 0.303152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.024888 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.028461 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038146 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030006 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024147 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
*******************************************************************************
--------------------------
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 0.2480907615 6.7508930298
2 0.3194092492 8.6915678011
3 0.3359448768 9.1415251169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.889553182586468
@@ 3 2 -106.818234694841351
@@ 3 3 -106.801699067238644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2206 %
Double Excitation Contribution : 4.7794 %
||T1||/||T2|| : 4.4635
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 | | 0.886294 |
| 1 3 | 2 1 | 24 | | -0.340069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.065887 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.047361 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.046443 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.067070 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084464 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061621 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.050806 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.052782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5146 %
Double Excitation Contribution : 4.4854 %
||T1||/||T2|| : 4.6146
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 | | 0.892311 |
| 3 1 | 2 4 | 17 | | -0.373749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.049743 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066518 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049804 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.052912 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068959 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050478 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.051616 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.068192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4860 %
Double Excitation Contribution : 4.5140 %
||T1||/||T2|| : 4.5993
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 | | 0.296356 |
| 1 3 | 2 1 | 24 | | 0.868297 |
| 1 3 | 3 1 | 25 | | 0.287501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.050255 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.045244 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062148 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.047356 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.044523 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.058311 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082598 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042492
*******************************************************************************
--------------------------
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 0.2453416262 6.6760852526
2 0.3168689695 8.6224432745
3 0.3315017005 9.0206201377
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.892302317895997
@@ 3 2 -106.820774974528334
@@ 3 3 -106.806142243604313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4619 %
Double Excitation Contribution (+/-): 0.3753 % / 1.1628 %
||T1||/||T2|| : 8.0008
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 | | 0.887674 |
| 1 3 | 2 1 | 24 | | -0.371108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033248 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.031350 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041378 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.030654 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | -0.025509 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.026778 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.4365 % / 1.0877 %
||T1||/||T2|| : 8.0381
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 | | 0.894303 |
| 3 1 | 2 4 | 17 | | -0.398419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025088 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033492 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.024994 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026349 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033741 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025036 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.025631 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.034377 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution (+/-): 0.3488 % / 1.1048 %
||T1||/||T2|| : 8.2336
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 | | 0.333349 |
| 1 3 | 2 1 | 24 | | 0.857974 |
| 1 3 | 3 1 | 25 | | 0.303152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.024888 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031064 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.028461 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038146 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030006 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
*******************************************************************************
--------------------------
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 0.3135363614 8.5317583940
2 0.3149582636 8.5704503210
3 0.4160112564 11.3202421326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.824107582668702
@@ 4 2 -106.822685680472233
@@ 4 3 -106.721632687711121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1712 %
Double Excitation Contribution : 4.8288 %
||T1||/||T2|| : 4.4395
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 | | 0.633009 |
| 2 3 | 2 1 | 15 | | -0.256670 |
| 3 2 | 1 1 | 9 | | 0.633009 |
| 3 2 | 2 1 | 10 | | -0.256670 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.045827 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059651 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048243 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048243 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.045827 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4563 %
Double Excitation Contribution : 4.5437 %
||T1||/||T2|| : 4.5835
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 | | -0.634174 |
| 2 3 | 2 1 | 15 | | 0.256480 |
| 3 2 | 1 1 | 9 | | 0.634173 |
| 3 2 | 2 1 | 10 | | -0.256480 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.043150 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.043940 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058865 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.043150 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.048039 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048039 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.043940 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2525 %
Double Excitation Contribution : 4.7475 %
||T1||/||T2|| : 4.4792
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 | | 0.268269 |
| 2 3 | 2 1 | 15 | | 0.629685 |
| 3 2 | 1 1 | 9 | | 0.268263 |
| 3 2 | 2 1 | 10 | | 0.629669 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.044463 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048499 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.050156 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059476 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.044464 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048500 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.050157 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043578
*******************************************************************************
--------------------------
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 0.3096795257 8.4268085549
2 0.3143040599 8.5526485335
3 0.4132321109 11.2446177384
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.827964418406239
@@ 4 2 -106.823339884143337
@@ 4 3 -106.724411833144046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6032 %
Double Excitation Contribution (+/-): 0.2976 % / 1.0992 %
||T1||/||T2|| : 8.4018
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 | | 0.633567 |
| 2 3 | 2 1 | 15 | | -0.278635 |
| 3 2 | 1 1 | 9 | | 0.633567 |
| 3 2 | 2 1 | 10 | | -0.278635 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029323 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5144 %
Double Excitation Contribution (+/-): 0.3117 % / 1.1739 %
||T1||/||T2|| : 8.1434
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 | | 0.642945 |
| 2 3 | 2 1 | 15 | | -0.262892 |
| 3 2 | 1 1 | 9 | | -0.642947 |
| 3 2 | 2 1 | 10 | | 0.262893 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.030197 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.030197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5193 %
Double Excitation Contribution (+/-): 0.3399 % / 1.1409 %
||T1||/||T2|| : 8.1568
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 | | 0.293915 |
| 2 3 | 2 1 | 15 | | 0.628175 |
| 3 2 | 1 1 | 9 | | 0.293916 |
| 3 2 | 2 1 | 10 | | 0.628177 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028850 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024337
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 : -107.1376439440739574
Iter. 1: Coupled cluster CC3 energy : -107.1414611566070079
Iter. 2: Coupled cluster CC3 energy : -107.1409811343065712
Iter. 3: Coupled cluster CC3 energy : -107.1410859704877367
Iter. 4: Coupled cluster CC3 energy : -107.1411220179928705
Iter. 5: Coupled cluster CC3 energy : -107.1411297409406558
Iter. 6: Coupled cluster CC3 energy : -107.1411291577424123
Iter. 7: Coupled cluster CC3 energy : -107.1411290178518669
Iter. 8: Coupled cluster CC3 energy : -107.1411290170676409
CC3 energy converged to within 0.10D-07 is -107.141129017068
Final 2-norm of the CC vector function: 5.16252471D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1376439441
Total CC3 energy: -107.1411290171
+--------------------------------------------+
! 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= 0.331889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492450233 6.7823020902
2 0.3147198143 8.5639617842
3 0.3303816585 8.9901422463
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.891883993813622
@@ 1 2 -106.826409202811519
@@ 1 3 -106.810747358532609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0144 %
Double Excitation Contribution : 8.9856 %
||T1||/||T2|| : 3.1826
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 | | 0.865642 |
| 1 1 | 2 4 | 38 | | -0.329018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.084734 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070077 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.072176 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093620 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101911 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.072176 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093620 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190803
Printed all double excitations greater than 0.059952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6891 %
Double Excitation Contribution : 7.3109 %
||T1||/||T2|| : 3.5607
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 | | -0.623303 |
| 2 2 | 2 1 | 50 | | 0.256338 |
| 3 3 | 1 1 | 54 | | 0.623303 |
| 3 3 | 2 1 | 55 | | -0.256338 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084419 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.082663 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061461 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061461 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084419 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.082663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2157 %
Double Excitation Contribution : 8.7843 %
||T1||/||T2|| : 3.2224
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 | | 0.196360 |
| 2 2 | 1 1 | 49 | | 0.638212 |
| 3 3 | 1 1 | 54 | | 0.638212 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080697 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081255 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.096985 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.071757 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.068065 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.071757 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.068065 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.080697 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.081255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191014
Printed all double excitations greater than 0.059277
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= 0.330382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249252 6.782480
2 0.314719 8.563927
3 0.330387 8.990276
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.810742452171496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0207 %
Double Excitation Contribution : 8.9793 %
||T1||/||T2|| : 3.1838
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 | | 0.865676 |
| 1 1 | 2 4 | 38 | | -0.329023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.084696 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070073 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.072130 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093573 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101878 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.072130 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093573 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.059931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6891 %
Double Excitation Contribution : 7.3109 %
||T1||/||T2|| : 3.5607
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 | | -0.623303 |
| 2 2 | 2 1 | 50 | | 0.256338 |
| 3 3 | 1 1 | 54 | | 0.623303 |
| 3 3 | 2 1 | 55 | | -0.256338 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084419 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.082663 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061461 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061461 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084419 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.082663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2211 %
Double Excitation Contribution : 8.7789 %
||T1||/||T2|| : 3.2235
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 | | 0.196364 |
| 2 2 | 1 1 | 49 | | 0.638230 |
| 3 3 | 1 1 | 54 | | 0.638230 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080665 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081236 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.096935 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.071727 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.068045 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.071727 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.068045 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.080665 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.081236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191020
Printed all double excitations greater than 0.059258
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= 0.314719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249315 6.784215
2 0.314733 8.564318
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.826396098120341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0864 %
Double Excitation Contribution : 8.9136 %
||T1||/||T2|| : 3.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.865982 |
| 1 1 | 2 4 | 38 | | -0.329168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.084343 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070115 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.071592 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093036 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101506 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.071592 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093036 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7240 %
Double Excitation Contribution : 7.2760 %
||T1||/||T2|| : 3.5699
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 | | -0.623449 |
| 2 2 | 2 1 | 50 | | 0.256326 |
| 3 3 | 1 1 | 54 | | 0.623449 |
| 3 3 | 2 1 | 55 | | -0.256326 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084130 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.082496 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061271 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061271 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084130 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.082496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.192587
Printed all double excitations greater than 0.053948
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249569 6.791115
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249569 6.791118
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 -106.891560008957839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3400 %
Double Excitation Contribution : 8.6600 %
||T1||/||T2|| : 3.2477
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 | | 0.866999 |
| 1 1 | 2 4 | 38 | | -0.330202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.082927 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070226 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069520 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.090942 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100035 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069520 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.090942 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191144
Printed all double excitations greater than 0.058856
--------------------------
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= 0.309684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478877134 6.7453678101
2 0.3057645738 8.3202772946
3 0.3117892124 8.4842160512
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.893241303673179
@@ 1 2 -106.835364443300293
@@ 1 3 -106.829339804664244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3411 %
Double Excitation Contribution (+/-): 1.3505 % / 2.3083 %
||T1||/||T2|| : 5.1314
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 | | 0.883494 |
| 1 1 | 2 4 | 38 | | -0.346543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040533 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043206 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047476 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045396 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051788 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043206 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047476 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045396 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7511 %
Double Excitation Contribution (+/-): 1.0445 % / 1.2043 %
||T1||/||T2|| : 6.5929
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 | | 0.615360 |
| 2 2 | 2 1 | 50 | | -0.295979 |
| 3 3 | 1 1 | 54 | | 0.615360 |
| 3 3 | 2 1 | 55 | | -0.295979 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034257 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.041521 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034540 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030749 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034540 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030749 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5613 %
Double Excitation Contribution (+/-): 0.5418 % / 1.8969 %
||T1||/||T2|| : 6.3249
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 | | 0.630259 |
| 2 2 | 2 1 | 50 | | -0.277222 |
| 3 3 | 1 1 | 54 | | -0.630259 |
| 3 3 | 2 1 | 55 | | 0.277222 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036028 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.045829 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038071 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035326 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038071 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035326 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031233
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= 0.311789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247873 6.744970
2 0.305779 8.320666
3 0.311804 8.484613
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.829325206890289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3369 %
Double Excitation Contribution (+/-): 1.3523 % / 2.3108 %
||T1||/||T2|| : 5.1283
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 | | 0.883477 |
| 1 1 | 2 4 | 38 | | -0.346540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040562 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043243 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047512 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045420 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051813 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043243 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047512 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045420 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7511 %
Double Excitation Contribution (+/-): 1.0445 % / 1.2043 %
||T1||/||T2|| : 6.5929
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 | | 0.615361 |
| 2 2 | 2 1 | 50 | | -0.295981 |
| 3 3 | 1 1 | 54 | | 0.615361 |
| 3 3 | 2 1 | 55 | | -0.295981 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034257 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.041521 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034540 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030749 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034540 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030749 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5613 %
Double Excitation Contribution (+/-): 0.5418 % / 1.8969 %
||T1||/||T2|| : 6.3249
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 | | 0.630259 |
| 2 2 | 2 1 | 50 | | -0.277222 |
| 3 3 | 1 1 | 54 | | -0.630259 |
| 3 3 | 2 1 | 55 | | 0.277222 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036028 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.045829 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038071 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035326 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038071 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035326 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031233
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= 0.305779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247913 6.746063
2 0.305766 8.320305
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.835363423081375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3485 %
Double Excitation Contribution (+/-): 1.3477 % / 2.3038 %
||T1||/||T2|| : 5.1367
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 | | 0.883551 |
| 1 1 | 2 4 | 38 | | -0.346526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040479 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043151 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047413 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045354 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051743 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043151 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047413 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045354 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7540 %
Double Excitation Contribution (+/-): 1.0430 % / 1.2030 %
||T1||/||T2|| : 6.5972
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 | | 0.615377 |
| 2 2 | 2 1 | 50 | | -0.295969 |
| 3 3 | 1 1 | 54 | | 0.615377 |
| 3 3 | 2 1 | 55 | | -0.295969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034234 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.041468 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034506 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030731 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034506 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030731 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029973
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248106 6.751297
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248108 6.751352
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.893021400433184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4606 %
Double Excitation Contribution (+/-): 1.2965 % / 2.2429 %
||T1||/||T2|| : 5.2205
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 | | 0.883852 |
| 1 1 | 2 4 | 38 | | -0.347257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.039856 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042094 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046451 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044633 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051051 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042094 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046451 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044633 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196429
Printed all double excitations greater than 0.037627
*******************************************************************************
--------------------------
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= 0.335945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476100225 6.7378114575
2 0.3184448721 8.6653257648
3 0.3379402200 9.1958211674
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.893518994528876
@@ 2 2 -106.822684144953499
@@ 2 3 -106.803188797032348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4437 %
Double Excitation Contribution : 8.5563 %
||T1||/||T2|| : 3.2691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.868962 |
| 1 2 | 2 1 | 22 | | -0.329085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068542 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.074750 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099976 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112430 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060635 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.067647 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088642 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7112 %
Double Excitation Contribution : 8.2888 %
||T1||/||T2|| : 3.3263
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 | | 0.873933 |
| 2 1 | 2 4 | 17 | | -0.367780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072981 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089333 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100183 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068690 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086790 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098041 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.077943 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3136 %
Double Excitation Contribution : 7.6864 %
||T1||/||T2|| : 3.4655
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 | | 0.285820 |
| 1 2 | 2 1 | 22 | | 0.855771 |
| 1 2 | 3 1 | 23 | | 0.279530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.069732 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.086198 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106859 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061035 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.061048 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.074549 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086941 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.057608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192160
Printed all double excitations greater than 0.055449
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= 0.337940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247606 6.737692
2 0.318438 8.665151
3 0.337938 9.195766
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.803190819452396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4372 %
Double Excitation Contribution : 8.5628 %
||T1||/||T2|| : 3.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.868931 |
| 1 2 | 2 1 | 22 | | -0.329064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068580 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.074798 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100025 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112466 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060637 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.067696 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088691 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7048 %
Double Excitation Contribution : 8.2952 %
||T1||/||T2|| : 3.3249
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 | | 0.873895 |
| 2 1 | 2 4 | 17 | | -0.367781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073031 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089383 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100219 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068740 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086840 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098077 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.077982 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3085 %
Double Excitation Contribution : 7.6915 %
||T1||/||T2|| : 3.4643
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 | | 0.285798 |
| 1 2 | 2 1 | 22 | | 0.855752 |
| 1 2 | 3 1 | 23 | | 0.279521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.069770 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.086234 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106888 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061038 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.061087 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.074587 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086970 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.057638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192155
Printed all double excitations greater than 0.055467
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= 0.318438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247644 6.738749
2 0.318480 8.666269
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.822649470128084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4994 %
Double Excitation Contribution : 8.5006 %
||T1||/||T2|| : 3.2808
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 | | 0.869244 |
| 1 2 | 2 1 | 22 | | -0.329163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068205 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.074347 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099566 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112130 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060675 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.067172 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088165 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7670 %
Double Excitation Contribution : 8.2330 %
||T1||/||T2|| : 3.3386
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 | | 0.874236 |
| 2 1 | 2 4 | 17 | | -0.367818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072528 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088857 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099846 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068204 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086301 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097700 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.077616 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057386
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247789 6.742681
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247789 6.742680
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.893340088116332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7089 %
Double Excitation Contribution : 8.2911 %
||T1||/||T2|| : 3.3258
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 | | 0.870216 |
| 1 2 | 2 1 | 22 | | -0.329685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.066968 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.072841 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098023 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.111000 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060795 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.065331 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086302 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
*******************************************************************************
--------------------------
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= 0.331502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2458982982 6.6912330697
2 0.3165999806 8.6151237140
3 0.3339682732 9.0877389955
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.895230718839244
@@ 2 2 -106.824529036429851
@@ 2 3 -106.807160743885902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0082 %
Double Excitation Contribution (+/-): 0.8436 % / 2.1482 %
||T1||/||T2|| : 5.6943
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 | | 0.884422 |
| 1 2 | 2 1 | 22 | | -0.359224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034675 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036081 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048545 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056094 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040461 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045252 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042704 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9353 %
Double Excitation Contribution (+/-): 0.9947 % / 2.0700 %
||T1||/||T2|| : 5.6241
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 | | 0.888547 |
| 2 1 | 2 4 | 17 | | -0.394041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043244 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041808 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049874 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040762 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044010 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043817 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049783 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039461 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3555 %
Double Excitation Contribution (+/-): 0.7178 % / 1.9266 %
||T1||/||T2|| : 6.0675
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 | | 0.317852 |
| 1 2 | 2 1 | 22 | | 0.858487 |
| 1 2 | 3 1 | 23 | | 0.296970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.032541 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042592 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050370 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033201 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037200 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036257 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032524
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= 0.333968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245888 6.690955
2 0.316591 8.614882
3 0.333966 9.087680
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.807162893919937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0049 %
Double Excitation Contribution (+/-): 0.8445 % / 2.1506 %
||T1||/||T2|| : 5.6910
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 | | 0.884422 |
| 1 2 | 2 1 | 22 | | -0.359176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034698 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036119 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048576 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056115 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040491 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045290 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042720 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9321 %
Double Excitation Contribution (+/-): 0.9959 % / 2.0720 %
||T1||/||T2|| : 5.6210
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 | | 0.888525 |
| 2 1 | 2 4 | 17 | | -0.394041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043281 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041833 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049900 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040793 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044043 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043841 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049805 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039483 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3531 %
Double Excitation Contribution (+/-): 0.7187 % / 1.9282 %
||T1||/||T2|| : 6.0647
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 | | 0.317820 |
| 1 2 | 2 1 | 22 | | 0.858485 |
| 1 2 | 3 1 | 23 | | 0.296960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.032567 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042616 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050385 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033226 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037226 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036275 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032538
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= 0.316591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245915 6.691677
2 0.316623 8.615748
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.824506110644933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0277 %
Double Excitation Contribution (+/-): 0.8366 % / 2.1358 %
||T1||/||T2|| : 5.7134
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 | | 0.884521 |
| 1 2 | 2 1 | 22 | | -0.359230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034523 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.035906 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048356 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055958 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040229 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045044 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042540 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9557 %
Double Excitation Contribution (+/-): 0.9871 % / 2.0572 %
||T1||/||T2|| : 5.6434
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 | | 0.888666 |
| 2 1 | 2 4 | 17 | | -0.394029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043037 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041652 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049727 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040531 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043791 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043662 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049626 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039308 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034896
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246018 6.694502
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246019 6.694525
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.895109736410916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1147 %
Double Excitation Contribution (+/-): 0.8057 % / 2.0796 %
||T1||/||T2|| : 5.8015
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 | | 0.884759 |
| 1 2 | 2 1 | 22 | | -0.359770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.035102 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047510 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055340 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039180 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044102 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041808 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033973
*******************************************************************************
--------------------------
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= 0.335945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476100225 6.7378114575
2 0.3184448721 8.6653257648
3 0.3379402200 9.1958211674
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.893518994528876
@@ 3 2 -106.822684144953499
@@ 3 3 -106.803188797032348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4437 %
Double Excitation Contribution : 8.5563 %
||T1||/||T2|| : 3.2691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.868962 |
| 1 3 | 2 1 | 24 | | -0.329085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095613 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.074750 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099976 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112430 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060635 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068542 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.067647 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191252
Printed all double excitations greater than 0.058502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7112 %
Double Excitation Contribution : 8.2888 %
||T1||/||T2|| : 3.3263
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 | | 0.873933 |
| 3 1 | 2 4 | 17 | | -0.367780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068690 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086790 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098041 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072981 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089333 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100183 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.077943 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3136 %
Double Excitation Contribution : 7.6864 %
||T1||/||T2|| : 3.4655
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 | | 0.285820 |
| 1 3 | 2 1 | 24 | | 0.855771 |
| 1 3 | 3 1 | 25 | | 0.279530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.057608 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.061048 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.074549 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086941 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.069732 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.086198 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106859 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192160
Printed all double excitations greater than 0.055449
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= 0.337940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247606 6.737692
2 0.318438 8.665151
3 0.337938 9.195766
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.803190819452396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4372 %
Double Excitation Contribution : 8.5628 %
||T1||/||T2|| : 3.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.868931 |
| 1 3 | 2 1 | 24 | | -0.329064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095648 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.074798 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100025 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112466 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060637 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068580 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.067696 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7048 %
Double Excitation Contribution : 8.2952 %
||T1||/||T2|| : 3.3249
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 | | 0.873895 |
| 3 1 | 2 4 | 17 | | -0.367781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068740 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086840 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098077 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073031 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089383 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100219 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.077982 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191525
Printed all double excitations greater than 0.057603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3085 %
Double Excitation Contribution : 7.6915 %
||T1||/||T2|| : 3.4643
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 | | 0.285798 |
| 1 3 | 2 1 | 24 | | 0.855752 |
| 1 3 | 3 1 | 25 | | 0.279521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.057638 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.061087 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.074587 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086970 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.069770 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.086234 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106888 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192155
Printed all double excitations greater than 0.055467
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= 0.318438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247644 6.738749
2 0.318480 8.666269
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.822649470128084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4994 %
Double Excitation Contribution : 8.5006 %
||T1||/||T2|| : 3.2808
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 | | 0.869244 |
| 1 3 | 2 1 | 24 | | -0.329163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095283 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.074347 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099566 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112130 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060675 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068205 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.067172 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7670 %
Double Excitation Contribution : 8.2330 %
||T1||/||T2|| : 3.3386
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 | | 0.874236 |
| 3 1 | 2 4 | 17 | | -0.367818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068204 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086301 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097700 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072528 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088857 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099846 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.077616 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057386
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247789 6.742681
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247789 6.742680
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.893340088116332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7089 %
Double Excitation Contribution : 8.2911 %
||T1||/||T2|| : 3.3258
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 | | 0.870216 |
| 1 3 | 2 1 | 24 | | -0.329685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093976 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.072841 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098023 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.111000 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060795 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.066968 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.065331 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
*******************************************************************************
--------------------------
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= 0.331502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2458982982 6.6912330697
2 0.3165999806 8.6151237140
3 0.3339682732 9.0877389955
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.895230718839244
@@ 3 2 -106.824529036429851
@@ 3 3 -106.807160743885902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0082 %
Double Excitation Contribution (+/-): 0.8436 % / 2.1482 %
||T1||/||T2|| : 5.6943
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 | | 0.884422 |
| 1 3 | 2 1 | 24 | | -0.359224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048676 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036081 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048545 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056094 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034675 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045252 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040461 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9353 %
Double Excitation Contribution (+/-): 0.9947 % / 2.0700 %
||T1||/||T2|| : 5.6241
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 | | 0.888547 |
| 3 1 | 2 4 | 17 | | -0.394041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044010 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049783 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043244 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041808 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049874 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039461 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035431 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040762 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3555 %
Double Excitation Contribution (+/-): 0.7178 % / 1.9266 %
||T1||/||T2|| : 6.0675
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 | | 0.317852 |
| 1 3 | 2 1 | 24 | | 0.858487 |
| 1 3 | 3 1 | 25 | | 0.296970 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037200 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043899 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.032541 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042592 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050370 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033201 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032524
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= 0.333968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245888 6.690955
2 0.316591 8.614882
3 0.333966 9.087680
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.807162893919937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0049 %
Double Excitation Contribution (+/-): 0.8445 % / 2.1506 %
||T1||/||T2|| : 5.6910
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 | | 0.884422 |
| 1 3 | 2 1 | 24 | | -0.359176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048701 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036119 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048576 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056115 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034698 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045290 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040491 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9321 %
Double Excitation Contribution (+/-): 0.9959 % / 2.0720 %
||T1||/||T2|| : 5.6210
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 | | 0.888525 |
| 3 1 | 2 4 | 17 | | -0.394041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044043 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049805 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043281 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041833 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049900 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039483 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035438 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040793 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3531 %
Double Excitation Contribution (+/-): 0.7187 % / 1.9282 %
||T1||/||T2|| : 6.0647
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 | | 0.317820 |
| 1 3 | 2 1 | 24 | | 0.858485 |
| 1 3 | 3 1 | 25 | | 0.296960 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037226 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043915 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.032567 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042616 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050385 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033226 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032538
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= 0.316591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245915 6.691677
2 0.316623 8.615748
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.824506110644933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0277 %
Double Excitation Contribution (+/-): 0.8366 % / 2.1358 %
||T1||/||T2|| : 5.7134
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 | | 0.884521 |
| 1 3 | 2 1 | 24 | | -0.359230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048528 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.035906 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048356 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055958 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034523 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045044 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040229 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9557 %
Double Excitation Contribution (+/-): 0.9871 % / 2.0572 %
||T1||/||T2|| : 5.6434
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 | | 0.888666 |
| 3 1 | 2 4 | 17 | | -0.394029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043791 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049626 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043037 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041652 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049727 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039308 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035440 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040531 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034896
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246018 6.694502
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246019 6.694525
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.895109736410916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1147 %
Double Excitation Contribution (+/-): 0.8057 % / 2.0796 %
||T1||/||T2|| : 5.8015
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 | | 0.884759 |
| 1 3 | 2 1 | 24 | | -0.359770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047852 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.035102 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047510 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055340 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044102 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039180 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033973
*******************************************************************************
--------------------------
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= 0.416011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3146418018 8.5618389563
2 0.3162411583 8.6053596621
3 0.4167223830 11.3395928718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.826487215302876
@@ 4 2 -106.824887858745427
@@ 4 3 -106.724406634099935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8547 %
Double Excitation Contribution : 8.1453 %
||T1||/||T2|| : 3.3581
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 | | 0.620477 |
| 2 3 | 2 1 | 15 | | -0.255211 |
| 3 2 | 1 1 | 9 | | 0.620477 |
| 3 2 | 2 1 | 10 | | -0.255211 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067220 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077926 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061278 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067589 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061278 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067589 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067220 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191682
Printed all double excitations greater than 0.057080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0940 %
Double Excitation Contribution : 7.9060 %
||T1||/||T2|| : 3.4130
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 | | -0.621981 |
| 2 3 | 2 1 | 15 | | 0.253998 |
| 3 2 | 1 1 | 9 | | 0.621981 |
| 3 2 | 2 1 | 10 | | -0.253998 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066154 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077420 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061386 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067697 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061386 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067697 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066154 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191931
Printed all double excitations greater than 0.056235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
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 | | 0.262940 |
| 2 3 | 2 1 | 15 | | 0.619036 |
| 3 2 | 1 1 | 9 | | 0.262936 |
| 3 2 | 2 1 | 10 | | 0.619026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.064701 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.065867 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068513 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075945 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.064702 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.065868 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068514 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
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= 0.416722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314641 8.561825
2 0.316241 8.605348
3 0.416722 11.339591
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.724406686641913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8547 %
Double Excitation Contribution : 8.1453 %
||T1||/||T2|| : 3.3581
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 | | 0.620476 |
| 2 3 | 2 1 | 15 | | -0.255213 |
| 3 2 | 1 1 | 9 | | 0.620476 |
| 3 2 | 2 1 | 10 | | -0.255213 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067220 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077925 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061278 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067589 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061278 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067589 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067220 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191682
Printed all double excitations greater than 0.057080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0940 %
Double Excitation Contribution : 7.9060 %
||T1||/||T2|| : 3.4130
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 | | -0.621981 |
| 2 3 | 2 1 | 15 | | 0.253998 |
| 3 2 | 1 1 | 9 | | 0.621981 |
| 3 2 | 2 1 | 10 | | -0.253998 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066154 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077420 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061386 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067697 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061386 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067697 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066154 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191931
Printed all double excitations greater than 0.056235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0076 %
Double Excitation Contribution : 7.9924 %
||T1||/||T2|| : 3.3929
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 | | 0.262942 |
| 2 3 | 2 1 | 15 | | 0.619035 |
| 3 2 | 1 1 | 9 | | 0.262938 |
| 3 2 | 2 1 | 10 | | 0.619025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.064701 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.065867 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068513 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075945 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.064702 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.065868 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068513 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
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= 0.316241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314734 8.564348
2 0.316316 8.607407
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.824812604300561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1021 %
Double Excitation Contribution : 7.8979 %
||T1||/||T2|| : 3.4149
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 | | 0.621405 |
| 2 3 | 2 1 | 15 | | -0.255347 |
| 3 2 | 1 1 | 9 | | 0.621405 |
| 3 2 | 2 1 | 10 | | -0.255347 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065775 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076886 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059643 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066440 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059643 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066440 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065775 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191940
Printed all double excitations greater than 0.056206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3489 %
Double Excitation Contribution : 7.6511 %
||T1||/||T2|| : 3.4742
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 | | -0.622867 |
| 2 3 | 2 1 | 15 | | 0.254263 |
| 3 2 | 1 1 | 9 | | 0.622867 |
| 3 2 | 2 1 | 10 | | -0.254263 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064646 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076363 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059715 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.066523 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059715 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066523 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064646 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.076363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055321
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314734 8.564346
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.826395090853140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1053 %
Double Excitation Contribution : 7.8947 %
||T1||/||T2|| : 3.4157
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 | | 0.621409 |
| 2 3 | 2 1 | 15 | | -0.255365 |
| 3 2 | 1 1 | 9 | | 0.621409 |
| 3 2 | 2 1 | 10 | | -0.255365 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065754 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076872 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059626 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066425 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059626 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066425 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065754 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.056195
*******************************************************************************
--------------------------
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= 0.413232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3117594711 8.4834067489
2 0.3157802100 8.5928166210
3 0.4144700163 11.2783028582
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.829369545977286
@@ 4 2 -106.825348807037727
@@ 4 3 -106.726659000725718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4672 %
Double Excitation Contribution (+/-): 0.5645 % / 1.9683 %
||T1||/||T2|| : 6.2034
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 | | 0.630021 |
| 2 3 | 2 1 | 15 | | -0.276975 |
| 3 2 | 1 1 | 9 | | 0.630021 |
| 3 2 | 2 1 | 10 | | -0.276975 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033336 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039090 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033499 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033499 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033336 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3369 %
Double Excitation Contribution (+/-): 0.5996 % / 2.0635 %
||T1||/||T2|| : 6.0457
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 | | 0.638392 |
| 2 3 | 2 1 | 15 | | -0.262914 |
| 3 2 | 1 1 | 9 | | -0.638392 |
| 3 2 | 2 1 | 10 | | 0.262914 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034554 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040096 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034100 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034100 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034554 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2691 %
Double Excitation Contribution (+/-): 0.7202 % / 2.0107 %
||T1||/||T2|| : 5.9681
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 | | 0.286839 |
| 2 3 | 2 1 | 15 | | 0.626497 |
| 3 2 | 1 1 | 9 | | 0.286840 |
| 3 2 | 2 1 | 10 | | 0.626498 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.033778 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037645 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.033778 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033051
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= 0.414470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311769 8.483662
2 0.315790 8.593072
3 0.414479 11.278560
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.726649566818494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4672 %
Double Excitation Contribution (+/-): 0.5645 % / 1.9683 %
||T1||/||T2|| : 6.2034
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 | | 0.630016 |
| 2 3 | 2 1 | 15 | | -0.276986 |
| 3 2 | 1 1 | 9 | | 0.630016 |
| 3 2 | 2 1 | 10 | | -0.276986 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033336 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039090 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033499 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033499 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033336 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3369 %
Double Excitation Contribution (+/-): 0.5996 % / 2.0635 %
||T1||/||T2|| : 6.0457
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 | | 0.638392 |
| 2 3 | 2 1 | 15 | | -0.262914 |
| 3 2 | 1 1 | 9 | | -0.638392 |
| 3 2 | 2 1 | 10 | | 0.262914 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034554 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040096 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034100 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034100 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034554 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2691 %
Double Excitation Contribution (+/-): 0.7202 % / 2.0107 %
||T1||/||T2|| : 5.9681
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 | | 0.286852 |
| 2 3 | 2 1 | 15 | | 0.626492 |
| 3 2 | 1 1 | 9 | | 0.286853 |
| 3 2 | 2 1 | 10 | | 0.626492 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.033779 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037645 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.033779 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033051
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= 0.315790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311792 8.484298
2 0.315840 8.594449
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.825288823294414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5562 %
Double Excitation Contribution (+/-): 0.5431 % / 1.9007 %
||T1||/||T2|| : 6.3182
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 | | 0.630308 |
| 2 3 | 2 1 | 15 | | -0.277076 |
| 3 2 | 1 1 | 9 | | 0.630308 |
| 3 2 | 2 1 | 10 | | -0.277076 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032563 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038536 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032892 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032892 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032563 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4278 %
Double Excitation Contribution (+/-): 0.5766 % / 1.9957 %
||T1||/||T2|| : 6.1544
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 | | 0.638777 |
| 2 3 | 2 1 | 15 | | -0.262846 |
| 3 2 | 1 1 | 9 | | -0.638777 |
| 3 2 | 2 1 | 10 | | 0.262846 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033785 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039536 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033497 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033497 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033785 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032076
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311790 8.484233
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.829339165217462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5592 %
Double Excitation Contribution (+/-): 0.5423 % / 1.8985 %
||T1||/||T2|| : 6.3222
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 | | 0.630321 |
| 2 3 | 2 1 | 15 | | -0.277079 |
| 3 2 | 1 1 | 9 | | 0.630321 |
| 3 2 | 2 1 | 10 | | -0.277079 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032529 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038514 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032873 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032873 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032529 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031246
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9250041520
Total MP2 energy: -107.1377549938
Total CC2 energy: -107.1415477574
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2124677 | 5.78154 | 46631.276 | 92.31 |
| ^1A1 | 2 | 0.2872146 | 7.81551 | 63036.310 | 93.27 |
| ^1A1 | 3 | 0.2952849 | 8.03511 | 64807.533 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2116109 | 5.75823 | 46443.230 | 96.86 |
| ^3A1 | 2 | 0.2804940 | 7.63263 | 61561.325 | 97.74 |
| ^3A1 | 3 | 0.2852808 | 7.76289 | 62611.899 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2174451 | 5.91698 | 47723.687 | 92.39 |
| ^1B1 | 2 | 0.2836652 | 7.71892 | 62257.322 | 92.51 |
| ^1B1 | 3 | 0.3082190 | 8.38707 | 67646.255 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2168631 | 5.90115 | 47595.956 | 97.30 |
| ^3B1 | 2 | 0.2824399 | 7.68558 | 61988.391 | 97.11 |
| ^3B1 | 3 | 0.3047777 | 8.29342 | 66890.965 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2174451 | 5.91698 | 47723.687 | 92.39 |
| ^1B2 | 2 | 0.2836652 | 7.71892 | 62257.322 | 92.51 |
| ^1B2 | 3 | 0.3082190 | 8.38707 | 67646.255 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2168631 | 5.90115 | 47595.956 | 97.30 |
| ^3B2 | 2 | 0.2824399 | 7.68558 | 61988.391 | 97.11 |
| ^3B2 | 3 | 0.3047777 | 8.29342 | 66890.965 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2872154 | 7.81553 | 63036.499 | 92.63 |
| ^1A2 | 2 | 0.2887090 | 7.85617 | 63364.304 | 92.95 |
| ^1A2 | 3 | 0.3894666 | 10.59793 | 85478.041 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2852811 | 7.76289 | 62611.957 | 97.58 |
| ^3A2 | 2 | 0.2881554 | 7.84111 | 63242.810 | 97.43 |
| ^3A2 | 3 | 0.3872619 | 10.53793 | 84994.163 | 97.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9290800302
2 ^1A1 -106.8543331947
3 ^1A1 -106.8462629066
1 ^3A1 -106.9299368314
2 ^3A1 -106.8610537215
3 ^3A1 -106.8562669538
1 ^1B1 -106.9241026381
2 ^1B1 -106.8578825250
3 ^1B1 -106.8333287382
1 ^3B1 -106.9246846239
2 ^3B1 -106.8591078651
3 ^3B1 -106.8367700909
1 ^1B2 -106.9241026381
2 ^1B2 -106.8578825250
3 ^1B2 -106.8333287382
1 ^3B2 -106.9246846239
2 ^3B2 -106.8591078651
3 ^3B2 -106.8367700909
1 ^1A2 -106.8543323326
2 ^1A2 -106.8528387423
3 ^1A2 -106.7520811412
1 ^3A2 -106.8562666899
2 ^3A2 -106.8533923111
3 ^3A2 -106.7542858530
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1415477574
Total CCSD energy: -107.1376439441
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2524131 | 6.86851 | 55398.261 | 95.49 |
| ^1A1 | 2 | 0.3135363 | 8.53176 | 68813.258 | 95.48 |
| ^1A1 | 3 | 0.3318888 | 9.03115 | 72841.171 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2504777 | 6.81584 | 54973.498 | 98.37 |
| ^3A1 | 2 | 0.3027594 | 8.23850 | 66448.008 | 98.71 |
| ^3A1 | 3 | 0.3096844 | 8.42694 | 67967.873 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2480908 | 6.75089 | 54449.628 | 95.22 |
| ^1B1 | 2 | 0.3194092 | 8.69157 | 70102.227 | 95.51 |
| ^1B1 | 3 | 0.3359449 | 9.14153 | 73731.377 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2453416 | 6.67609 | 53846.262 | 98.46 |
| ^3B1 | 2 | 0.3168690 | 8.62244 | 69544.700 | 98.48 |
| ^3B1 | 3 | 0.3315017 | 9.02062 | 72756.213 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2480908 | 6.75089 | 54449.628 | 95.22 |
| ^1B2 | 2 | 0.3194092 | 8.69157 | 70102.227 | 95.51 |
| ^1B2 | 3 | 0.3359449 | 9.14153 | 73731.377 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2453416 | 6.67609 | 53846.262 | 98.46 |
| ^3B2 | 2 | 0.3168690 | 8.62244 | 69544.700 | 98.48 |
| ^3B2 | 3 | 0.3315017 | 9.02062 | 72756.213 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3135364 | 8.53176 | 68813.277 | 95.17 |
| ^1A2 | 2 | 0.3149583 | 8.57045 | 69125.348 | 95.46 |
| ^1A2 | 3 | 0.4160113 | 11.32024 | 91303.916 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3096795 | 8.42681 | 67966.799 | 98.60 |
| ^3A2 | 2 | 0.3143041 | 8.55265 | 68981.767 | 98.51 |
| ^3A2 | 3 | 0.4132321 | 11.24462 | 90693.964 | 98.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8852308912
2 ^1A1 -106.8241076661
3 ^1A1 -106.8057551459
1 ^3A1 -106.8871662562
2 ^3A1 -106.8348845420
3 ^3A1 -106.8279595232
1 ^1B1 -106.8895531826
2 ^1B1 -106.8182346948
3 ^1B1 -106.8016990672
1 ^3B1 -106.8923023179
2 ^3B1 -106.8207749745
3 ^3B1 -106.8061422436
1 ^1B2 -106.8895531826
2 ^1B2 -106.8182346948
3 ^1B2 -106.8016990672
1 ^3B2 -106.8923023179
2 ^3B2 -106.8207749745
3 ^3B2 -106.8061422436
1 ^1A2 -106.8241075827
2 ^1A2 -106.8226856805
3 ^1A2 -106.7216326877
1 ^3A2 -106.8279644184
2 ^3A2 -106.8233398841
3 ^3A2 -106.7244118331
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1376439441
Total CC3 energy: -107.1411290171
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2495690 | 6.79112 | 54774.066 | 91.34 |
| ^1A1 | 2 | 0.3147329 | 8.56432 | 69075.891 | 92.72 |
| ^1A1 | 3 | 0.3303866 | 8.99028 | 72511.469 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2481076 | 6.75135 | 54453.327 | 96.46 |
| ^3A1 | 2 | 0.3057656 | 8.32031 | 67107.790 | 97.75 |
| ^3A1 | 3 | 0.3118038 | 8.48461 | 68433.026 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2477889 | 6.74268 | 54383.383 | 91.71 |
| ^1B1 | 2 | 0.3184795 | 8.66627 | 69898.181 | 91.77 |
| ^1B1 | 3 | 0.3379382 | 9.19577 | 74168.861 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2460193 | 6.69453 | 53994.990 | 97.11 |
| ^3B1 | 2 | 0.3166229 | 8.61575 | 69490.695 | 96.96 |
| ^3B1 | 3 | 0.3339661 | 9.08768 | 73297.091 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2477889 | 6.74268 | 54383.383 | 91.71 |
| ^1B2 | 2 | 0.3184795 | 8.66627 | 69898.181 | 91.77 |
| ^1B2 | 3 | 0.3379382 | 9.19577 | 74168.861 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2460193 | 6.69453 | 53994.990 | 97.11 |
| ^3B2 | 2 | 0.3166229 | 8.61575 | 69490.695 | 96.96 |
| ^3B2 | 3 | 0.3339661 | 9.08768 | 73297.091 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3147339 | 8.56435 | 69076.112 | 92.11 |
| ^1A2 | 2 | 0.3163164 | 8.60741 | 69423.427 | 92.35 |
| ^1A2 | 3 | 0.4167223 | 11.33959 | 91459.979 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3117899 | 8.48423 | 68429.962 | 97.56 |
| ^3A2 | 2 | 0.3158402 | 8.59445 | 69318.909 | 97.43 |
| ^3A2 | 3 | 0.4144795 | 11.27856 | 90967.724 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8915600090
2 ^1A1 -106.8263960981
3 ^1A1 -106.8107424522
1 ^3A1 -106.8930214004
2 ^3A1 -106.8353634231
3 ^3A1 -106.8293252069
1 ^1B1 -106.8933400881
2 ^1B1 -106.8226494701
3 ^1B1 -106.8031908195
1 ^3B1 -106.8951097364
2 ^3B1 -106.8245061106
3 ^3B1 -106.8071628939
1 ^1B2 -106.8933400881
2 ^1B2 -106.8226494701
3 ^1B2 -106.8031908195
1 ^3B2 -106.8951097364
2 ^3B2 -106.8245061106
3 ^3B2 -106.8071628939
1 ^1A2 -106.8263950909
2 ^1A2 -106.8248126043
3 ^1A2 -106.7244066866
1 ^3A2 -106.8293391652
2 ^3A2 -106.8252888233
3 ^3A2 -106.7266495668
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1000.771 137.930
Date and time (Linux) : Wed Oct 9 16:43:43 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 41 seconds
Total wall time used in DALTON: 2 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 16:43:43 2019
Host name : nazare062.cluster
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