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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 16:41:29 2019
Host name : nazare087.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 2.700
*******************************************************************
*********** 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 0.72818161 Isotope 1
3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.459787 0.000000 1.000000 0.000000
IC 10.459787 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48316.38 MHz ( 1.611661 cm-1)
@ Nuclear repulsion energy : 10.000000000000 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 0.63817932 1.62208993 5.41070960
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: 0.05 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
-26.383165 -2.517093 -1.590591 -0.711059 -0.181120
-0.106172
Huckel EWMO eigenvalues for symmetry : 2
-0.737351 -0.122649
Huckel EWMO eigenvalues for symmetry : 3
-0.737351 -0.122649
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:41:29 2019
Host name : nazare087.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 -106.846987418 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975471
@ MULPOP Li 0.71; F -0.71;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.915247475 7.39D-01 -6.83D-02 4 1 1 0
Virial theorem: -V/T = 2.010526
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.934599690 5.97D-02 -1.94D-02 4 1 1 0
Virial theorem: -V/T = 1.998817
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.935218290 1.50D-02 -6.19D-04 4 1 1 0
Virial theorem: -V/T = 1.998562
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.935272458 2.86D-03 -5.42D-05 4 1 1 0
Virial theorem: -V/T = 1.998554
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.935274607 5.26D-04 -2.15D-06 4 1 1 0
Virial theorem: -V/T = 1.998565
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.935274665 1.25D-04 -5.79D-08 4 1 1 0
Virial theorem: -V/T = 1.998569
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.935274666 1.64D-05 -1.96D-09 4 1 1 0
Virial theorem: -V/T = 1.998568
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.935274667 2.03D-06 -3.30D-11 4 1 1 0
Virial theorem: -V/T = 1.998568
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.935274667 2.01D-07 -2.98D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.935274666504 2.01D-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 -26.12257573 -2.43217275 -1.39206088 -0.50736933 0.00114725
0.08576236 0.15560212 0.30359205 0.36973991 0.52902693
0.77632884 1.71471982 2.44560554 4.13411411 4.14505178
8.39468191
2 B1 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544
4.13531564
3 B2 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544
4.13531564
4 A2 0.36973991 4.14505178
E(LUMO) : 0.00114725 au (symmetry 1)
- E(HOMO) : -0.48290540 au (symmetry 2)
------------------------------------------
gap : 0.48405266 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.935274666504
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -116.935274666504
@ Final gradient norm: 0.000000200688
Date and time (Linux) : Wed Oct 9 16:41:29 2019
Host name : nazare087.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 0.9998 -0.1054 -0.1431 -0.1513 0.1349 0.4101
2 Li :s 0.0012 0.0151 0.0175 0.0290 -0.0810 0.1328 1.2630
3 Li :s -0.0002 -0.0034 0.0004 -0.0560 0.8946 -0.4736 -1.5594
4 Li :pz 0.0008 -0.0057 0.0399 0.0573 -0.1724 0.4541 -0.6869
5 Li :pz -0.0002 0.0026 -0.0056 -0.0534 -0.4351 -1.0832 0.3088
6 Li :dxx -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550
7 Li :dyy -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550
8 Li :dzz 0.0001 -0.0040 0.0087 -0.0087 0.0239 0.0519 0.1802
9 F :s 1.0006 -0.0009 -0.0104 -0.0073 0.0020 0.0117 -0.0037
10 F :s 0.0037 0.0382 0.9401 -0.0921 -0.0224 0.1171 0.0244
11 F :s -0.0023 -0.0038 0.0353 0.0344 -0.0300 -0.0969 0.0284
12 F :pz -0.0005 -0.0240 -0.0438 -0.9292 0.0170 0.0309 0.0433
13 F :pz 0.0006 0.0076 -0.0149 -0.0787 0.0127 0.0829 -0.0454
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2939 0.0000 -0.3719 -1.1925 0.5050 0.6617 -0.1316
2 Li :s -0.7817 0.0000 -0.9090 -4.5811 0.9665 1.5816 -0.3594
3 Li :s 0.7664 -0.0000 0.4705 -0.1990 -0.1948 -0.2627 -0.0386
4 Li :pz -0.7807 -0.0000 -1.3629 -0.3597 0.0677 1.1084 -0.0413
5 Li :pz 0.4758 0.0000 0.4229 0.1754 -0.1361 -0.3012 0.0290
6 Li :dxx -0.2648 -0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966
7 Li :dyy -0.2648 0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966
8 Li :dzz 0.2887 -0.0000 -0.7330 1.1310 -0.3152 0.1611 0.1109
9 F :s 0.0024 -0.0000 -0.0747 -0.0181 -0.0106 0.7559 -0.0149
10 F :s 0.1371 -0.0000 0.1219 0.0405 -0.0509 3.0622 -0.0743
11 F :s 0.0409 0.0000 1.3790 0.3318 0.1004 -4.8829 0.0788
12 F :pz -0.1891 -0.0000 0.0473 -0.0779 -1.3902 -0.0792 0.0494
13 F :pz -0.1175 0.0000 -0.1596 -0.4035 1.8658 0.3263 -0.0968
14 F :dxx -0.0022 -0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862
15 F :dyy -0.0022 0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862
16 F :dzz 0.0024 0.0000 -0.0229 -0.0050 0.0034 0.1541 0.5830
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907
2 Li :px 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427
3 Li :dxz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663
4 F :px -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574
5 F :px -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069
6 F :dxz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907
2 Li :py 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427
3 Li :dyz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663
4 F :py -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574
5 F :py -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069
6 F :dyz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9997 -0.0485
2 F :dxy -0.0073 1.0008
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:41:29 2019
Host name : nazare087.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 : -107.1485714896094237
Iter. 1: Coupled cluster CC2 energy : -107.1483359368607609
Iter. 2: Coupled cluster CC2 energy : -107.1513179496181749
Iter. 3: Coupled cluster CC2 energy : -107.1524762545340792
Iter. 4: Coupled cluster CC2 energy : -107.1525171568471677
Iter. 5: Coupled cluster CC2 energy : -107.1525084332830176
Iter. 6: Coupled cluster CC2 energy : -107.1525189670679623
Iter. 7: Coupled cluster CC2 energy : -107.1525224549185396
Iter. 8: Coupled cluster CC2 energy : -107.1525212195269887
Iter. 9: Coupled cluster CC2 energy : -107.1525210780626196
Iter. 10: Coupled cluster CC2 energy : -107.1525211141177891
Iter. 11: Coupled cluster CC2 energy : -107.1525210040416312
Iter. 12: Coupled cluster CC2 energy : -107.1525209647224699
Iter. 13: Coupled cluster CC2 energy : -107.1525209870528101
Iter. 14: Coupled cluster CC2 energy : -107.1525209880286127
CC2 energy converged to within 0.10D-07 is -107.152520988029
Final 2-norm of the CC vector function: 3.49031686D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9352746665
Total MP2 energy: -107.1485714896
Total CC2 energy: -107.1525209880
+--------------------------------------------+
! 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 0.2089387305 5.6855120727
2 0.2780660298 7.5665615738
3 0.2858994307 7.7797192540
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.943582257500466
@@ 1 2 -106.874454958184629
@@ 1 3 -106.866621557333815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2125 %
Double Excitation Contribution : 7.7875 %
||T1||/||T2|| : 3.4411
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 | | 0.891604 |
| 1 1 | 2 4 | 38 | | -0.293704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.087708 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.076021 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.068067 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.081686 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.092339 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.058674 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.068067 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.081686 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.092339 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.058674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192055
Printed all double excitations greater than 0.055812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1550 %
Double Excitation Contribution : 6.8450 %
||T1||/||T2|| : 3.6891
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 | | 0.645201 |
| 2 2 | 2 1 | 50 | | -0.210977 |
| 3 3 | 1 1 | 54 | | -0.645201 |
| 3 3 | 2 1 | 55 | | 0.210977 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.055622 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.076281 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073611 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062416 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062416 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.055622 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.076281 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193034
Printed all double excitations greater than 0.052326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7795 %
Double Excitation Contribution : 8.2205 %
||T1||/||T2|| : 3.3414
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 | | 0.659753 |
| 3 3 | 1 1 | 54 | | 0.659753 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.057917 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.074374 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074077 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.099135 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063232 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.063388 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063232 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.063388 |
| 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057917 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.074374 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191603
Printed all double excitations greater than 0.057343
--------------------------
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 0.2080106313 5.6602572083
2 0.2716609063 7.3922692973
3 0.2762726947 7.5177624415
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944510356720897
@@ 1 2 -106.880860081685668
@@ 1 3 -106.876248293356170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8292 %
Double Excitation Contribution (+/-): 1.1850 % / 1.9858 %
||T1||/||T2|| : 5.5261
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 | | 0.908638 |
| 1 1 | 2 4 | 38 | | -0.308253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042282 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.038885 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036726 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.041425 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043070 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046980 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036726 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.041425 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043070 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6976 %
Double Excitation Contribution (+/-): 0.9974 % / 1.3050 %
||T1||/||T2|| : 6.5140
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 | | 0.643375 |
| 2 2 | 2 1 | 50 | | -0.247138 |
| 3 3 | 1 1 | 54 | | 0.643375 |
| 3 3 | 2 1 | 55 | | -0.247138 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034882 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.042734 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5318 %
Double Excitation Contribution (+/-): 0.6950 % / 1.7732 %
||T1||/||T2|| : 6.2861
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 | | 0.653987 |
| 2 2 | 2 1 | 50 | | -0.228294 |
| 3 3 | 1 1 | 54 | | -0.653987 |
| 3 3 | 2 1 | 55 | | 0.228294 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036135 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.047953 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.033060 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.031980 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.033060 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.031980 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031421
*******************************************************************************
--------------------------
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 0.2090330044 5.6880773950
2 0.2793483592 7.6014555310
3 0.2998536963 8.1594341364
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.943487983637695
@@ 2 2 -106.873172628814118
@@ 2 3 -106.852667291743970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2226 %
Double Excitation Contribution : 7.7774 %
||T1||/||T2|| : 3.4435
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 | | 0.890729 |
| 1 2 | 2 1 | 22 | | -0.297262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.071835 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.064359 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080025 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.095820 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.100920 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061554 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.066718 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.080241 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192065
Printed all double excitations greater than 0.055776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4406 %
Double Excitation Contribution : 7.5594 %
||T1||/||T2|| : 3.4969
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 | | 0.909414 |
| 2 1 | 2 4 | 17 | | -0.296882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075402 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.079721 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094657 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059490 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068495 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.076911 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092921 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059476 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.084776 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.076651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9060 %
Double Excitation Contribution : 7.0940 %
||T1||/||T2|| : 3.6189
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 | | 0.260688 |
| 1 2 | 2 1 | 22 | | 0.883015 |
| 1 2 | 3 1 | 23 | | 0.238931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.064012 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.073958 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.077865 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099572 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061903 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.062000 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.066624 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083748 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.056052 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.064102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053269
*******************************************************************************
--------------------------
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 0.2085212019 5.6741505403
2 0.2781478348 7.5687875988
3 0.2963510022 8.0641209827
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.943999786146392
@@ 2 2 -106.874373153269644
@@ 2 3 -106.856169985796541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2302 %
Double Excitation Contribution (+/-): 0.8676 % / 1.9022 %
||T1||/||T2|| : 5.9248
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 | | 0.907874 |
| 1 2 | 2 1 | 22 | | -0.320781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.036446 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036528 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044106 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.033501 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051031 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.033928 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035707 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.040813 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041412 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0953 %
Double Excitation Contribution (+/-): 1.0168 % / 1.8879 %
||T1||/||T2|| : 5.7816
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 | | 0.925640 |
| 2 1 | 2 4 | 17 | | -0.318306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.039003 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043783 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047679 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.034754 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036131 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.039052 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043231 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047182 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.042707 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.039168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4443 %
Double Excitation Contribution (+/-): 0.7936 % / 1.7621 %
||T1||/||T2|| : 6.1748
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 | | 0.284164 |
| 1 2 | 2 1 | 22 | | 0.889203 |
| 1 2 | 3 1 | 23 | | 0.255219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.032118 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.034220 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.038697 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046507 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.033253 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037086 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041932 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.032291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031973
*******************************************************************************
--------------------------
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 0.2090330044 5.6880773950
2 0.2793483592 7.6014555310
3 0.2998536963 8.1594341364
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.943487983637695
@@ 3 2 -106.873172628814118
@@ 3 3 -106.852667291743970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2226 %
Double Excitation Contribution : 7.7774 %
||T1||/||T2|| : 3.4435
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 | | 0.890729 |
| 1 3 | 2 1 | 24 | | -0.297262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088019 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080025 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.095820 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.100920 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061554 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.071835 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.064359 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.066718 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.080241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192065
Printed all double excitations greater than 0.055776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4406 %
Double Excitation Contribution : 7.5594 %
||T1||/||T2|| : 3.4969
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 | | 0.909414 |
| 3 1 | 2 4 | 17 | | -0.296882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068495 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.076911 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092921 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059476 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075402 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.079721 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094657 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059490 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.084776 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.076651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9060 %
Double Excitation Contribution : 7.0940 %
||T1||/||T2|| : 3.6189
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 | | 0.260688 |
| 1 3 | 2 1 | 24 | | 0.883015 |
| 1 3 | 3 1 | 25 | | 0.238931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.064102 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.064012 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.062000 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.066624 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083748 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.056052 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.073958 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.077865 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099572 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053269
*******************************************************************************
--------------------------
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 0.2085212019 5.6741505403
2 0.2781478348 7.5687875988
3 0.2963510022 8.0641209827
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.943999786146406
@@ 3 2 -106.874373153269644
@@ 3 3 -106.856169985796541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2302 %
Double Excitation Contribution (+/-): 0.8676 % / 1.9022 %
||T1||/||T2|| : 5.9248
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 | | 0.907874 |
| 1 3 | 2 1 | 24 | | -0.320781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044815 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036528 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044106 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051031 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.036446 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.033928 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.040813 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.033501 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035707 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0953 %
Double Excitation Contribution (+/-): 1.0168 % / 1.8879 %
||T1||/||T2|| : 5.7816
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 | | 0.925640 |
| 3 1 | 2 4 | 17 | | -0.318306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.034754 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.039052 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047182 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.039003 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043783 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047679 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.042707 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.039168 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.036131 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4443 %
Double Excitation Contribution (+/-): 0.7936 % / 1.7621 %
||T1||/||T2|| : 6.1748
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 | | 0.284164 |
| 1 3 | 2 1 | 24 | | 0.889203 |
| 1 3 | 3 1 | 25 | | 0.255219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.032291 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.032118 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.033253 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041932 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.034220 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.038697 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046507 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031973
*******************************************************************************
--------------------------
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 0.2780669080 7.5665854684
2 0.2795799354 7.6077570404
3 0.3793286787 10.3220584172
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.874454080076788
@@ 4 2 -106.872941052598136
@@ 4 3 -106.773192309357057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4764 %
Double Excitation Contribution : 7.5236 %
||T1||/||T2|| : 3.5059
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 | | 0.642853 |
| 2 3 | 2 1 | 15 | | -0.210209 |
| 3 2 | 1 1 | 9 | | 0.642841 |
| 3 2 | 2 1 | 10 | | -0.210205 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.058191 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.062444 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071887 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.055336 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063655 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.055335 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063653 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.058192 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062445 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8160 %
Double Excitation Contribution : 7.1840 %
||T1||/||T2|| : 3.5944
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 | | -0.644562 |
| 2 3 | 2 1 | 15 | | 0.208778 |
| 3 2 | 1 1 | 9 | | 0.644618 |
| 3 2 | 2 1 | 10 | | -0.208796 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.060824 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071663 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.055043 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063858 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.055048 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063863 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060818 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192682
Printed all double excitations greater than 0.053606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6525 %
Double Excitation Contribution : 7.3475 %
||T1||/||T2|| : 3.5511
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 | | 0.208112 |
| 2 3 | 2 1 | 15 | | 0.643900 |
| 3 2 | 1 1 | 9 | | 0.208095 |
| 3 2 | 2 1 | 10 | | 0.643842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.061243 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.061330 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.066540 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.068873 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.061247 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.061336 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.066544 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.068879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054213
*******************************************************************************
--------------------------
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 0.2762729462 7.5177692871
2 0.2790246969 7.5926482316
3 0.3774610204 10.2712368491
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.876248041783811
@@ 4 2 -106.873496291122365
@@ 4 3 -106.775059967677379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5318 %
Double Excitation Contribution (+/-): 0.6950 % / 1.7731 %
||T1||/||T2|| : 6.2862
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 | | 0.653984 |
| 2 3 | 2 1 | 15 | | -0.228286 |
| 3 2 | 1 1 | 9 | | 0.653993 |
| 3 2 | 2 1 | 10 | | -0.228289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036150 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031970 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031970 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3798 %
Double Excitation Contribution (+/-): 0.7245 % / 1.8957 %
||T1||/||T2|| : 6.0963
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 | | 0.659451 |
| 2 3 | 2 1 | 15 | | -0.215949 |
| 3 2 | 1 1 | 9 | | -0.659381 |
| 3 2 | 2 1 | 10 | | 0.215928 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036873 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032402 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.032399 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4194 %
Double Excitation Contribution (+/-): 0.7715 % / 1.8091 %
||T1||/||T2|| : 6.1441
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 | | 0.227168 |
| 2 3 | 2 1 | 15 | | 0.653169 |
| 3 2 | 1 1 | 9 | | 0.227179 |
| 3 2 | 2 1 | 10 | | 0.653215 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034300 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032129
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 : -107.1525209880286127
Iter. 1: Coupled cluster CCSD energy : -107.1450532285725643
Iter. 2: Coupled cluster CCSD energy : -107.1472481282039837
Iter. 3: Coupled cluster CCSD energy : -107.1485418906665643
Iter. 4: Coupled cluster CCSD energy : -107.1484498938683316
Iter. 5: Coupled cluster CCSD energy : -107.1484148876104996
Iter. 6: Coupled cluster CCSD energy : -107.1483919971375371
Iter. 7: Coupled cluster CCSD energy : -107.1483819747523967
Iter. 8: Coupled cluster CCSD energy : -107.1483791927919214
Iter. 9: Coupled cluster CCSD energy : -107.1483796392741255
Iter. 10: Coupled cluster CCSD energy : -107.1483797314988919
Iter. 11: Coupled cluster CCSD energy : -107.1483798005987751
Iter. 12: Coupled cluster CCSD energy : -107.1483797991841982
CCSD energy converged to within 0.10D-07 is -107.148379799184
Final 2-norm of the CC vector function: 1.35038574D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1525209880
Total CCSD energy: -107.1483797992
+--------------------------------------------+
! 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 0.2491212364 6.7789336782
2 0.3049453845 8.2979860201
3 0.3239026473 8.8138393835
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.899258562796604
@@ 1 2 -106.843434414704575
@@ 1 3 -106.824477151841421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4837 %
Double Excitation Contribution : 4.5163 %
||T1||/||T2|| : 4.5980
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 | | 0.886900 |
| 1 1 | 2 4 | 38 | | -0.345380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.057436 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.069782 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.050589 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066790 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050172 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.050589 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066790 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4530 %
Double Excitation Contribution : 4.5470 %
||T1||/||T2|| : 4.5818
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 | | 0.633590 |
| 2 2 | 2 1 | 50 | | -0.257729 |
| 3 3 | 1 1 | 54 | | -0.633590 |
| 3 3 | 2 1 | 55 | | 0.257729 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.057692 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064808 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.044076 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043193 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043193 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.057692 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064808 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.044076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2538 %
Double Excitation Contribution : 4.7462 %
||T1||/||T2|| : 4.4799
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 | | 0.656279 |
| 3 3 | 1 1 | 54 | | 0.656279 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.052181 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062023 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.045322 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.054832 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.047330 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.047330 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.052181 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062023 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.045322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043571
--------------------------
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 0.2469718506 6.7204459168
2 0.2945216999 8.0143431350
3 0.3012051348 8.1962086503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.901407948544787
@@ 1 2 -106.853858099254367
@@ 1 3 -106.847174664336663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3733 %
Double Excitation Contribution (+/-): 0.5011 % / 1.1256 %
||T1||/||T2|| : 7.7765
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 | | 0.889951 |
| 1 1 | 2 4 | 38 | | -0.359273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.026832 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.034916 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027737 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033617 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027737 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6992 %
Double Excitation Contribution (+/-): 0.5045 % / 0.7963 %
||T1||/||T2|| : 8.7107
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 | | 0.617547 |
| 2 2 | 2 1 | 50 | | -0.296641 |
| 3 3 | 1 1 | 54 | | 0.617547 |
| 3 3 | 2 1 | 55 | | -0.296641 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025856 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.022822 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.3012 % / 1.1081 %
||T1||/||T2|| : 8.3639
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 | | 0.633819 |
| 2 2 | 2 1 | 50 | | -0.277991 |
| 3 3 | 1 1 | 54 | | -0.633819 |
| 3 3 | 2 1 | 55 | | 0.277991 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.027193 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.027089 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025552 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.025552 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.027193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
*******************************************************************************
--------------------------
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 0.2406442296 6.5482625885
2 0.3148258413 8.5668469274
3 0.3281025849 8.9281254971
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.907735569621821
@@ 2 2 -106.833553957862748
@@ 2 3 -106.820277214317343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1969 %
Double Excitation Contribution : 4.8031 %
||T1||/||T2|| : 4.4519
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 | | 0.888896 |
| 1 2 | 2 1 | 22 | | -0.337636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.045642 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.051826 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.047696 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.065303 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084667 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062419 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.051475 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.066142 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.047947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5023 %
Double Excitation Contribution : 4.4977 %
||T1||/||T2|| : 4.6080
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 | | 0.891632 |
| 2 1 | 2 4 | 17 | | -0.375112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.042695 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.051495 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068642 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050414 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.048297 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066170 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049738 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.054649 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.068739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4642 %
Double Excitation Contribution : 4.5358 %
||T1||/||T2|| : 4.5877
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 | | 0.295647 |
| 1 2 | 2 1 | 22 | | 0.867732 |
| 1 2 | 3 1 | 23 | | 0.289626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.051055 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.045626 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.056749 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082371 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062179 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.044030 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061923 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.047862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042595
*******************************************************************************
--------------------------
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 0.2380069660 6.4764989973
2 0.3122825852 8.4976414067
3 0.3235480821 8.8041911723
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.910372833152451
@@ 2 2 -106.836097214029408
@@ 2 3 -106.824831717087534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4483 %
Double Excitation Contribution (+/-): 0.3807 % / 1.1710 %
||T1||/||T2|| : 7.9653
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 | | 0.890531 |
| 1 2 | 2 1 | 22 | | -0.368598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | -0.026021 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.030591 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041536 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.031085 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.026115 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027485 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4784 %
Double Excitation Contribution (+/-): 0.4324 % / 1.0892 %
||T1||/||T2|| : 8.0449
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 | | 0.893807 |
| 2 1 | 2 4 | 17 | | -0.399556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026182 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033578 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025011 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027709 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033331 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.024969 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.027082 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.034658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.3521 % / 1.1096 %
||T1||/||T2|| : 8.2104
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 | | 0.332418 |
| 1 2 | 2 1 | 22 | | 0.857554 |
| 1 2 | 3 1 | 23 | | 0.305544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.025295 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.027672 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038032 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030336 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
*******************************************************************************
--------------------------
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 0.2406442296 6.5482625885
2 0.3148258413 8.5668469274
3 0.3281025849 8.9281254971
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.907735569621821
@@ 3 2 -106.833553957862748
@@ 3 3 -106.820277214317343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1969 %
Double Excitation Contribution : 4.8031 %
||T1||/||T2|| : 4.4519
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 | | 0.888896 |
| 1 3 | 2 1 | 24 | | -0.337636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.066142 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.047947 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.047696 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.065303 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084667 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062419 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.045642 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.051826 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.051475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5023 %
Double Excitation Contribution : 4.4977 %
||T1||/||T2|| : 4.6080
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 | | 0.891632 |
| 3 1 | 2 4 | 17 | | -0.375112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.048297 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066170 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049738 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.042695 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.051495 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068642 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050414 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.054649 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.068739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4642 %
Double Excitation Contribution : 4.5358 %
||T1||/||T2|| : 4.5877
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 | | 0.295647 |
| 1 3 | 2 1 | 24 | | 0.867732 |
| 1 3 | 3 1 | 25 | | 0.289626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.051055 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.044030 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061923 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.047862 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.045626 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.056749 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082371 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042595
*******************************************************************************
--------------------------
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 0.2380069660 6.4764989973
2 0.3122825852 8.4976414067
3 0.3235480821 8.8041911723
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.910372833152451
@@ 3 2 -106.836097214029408
@@ 3 3 -106.824831717087534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4483 %
Double Excitation Contribution (+/-): 0.3807 % / 1.1710 %
||T1||/||T2|| : 7.9653
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 | | 0.890531 |
| 1 3 | 2 1 | 24 | | -0.368598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033378 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.030591 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041536 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.031085 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | -0.026021 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.026115 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4784 %
Double Excitation Contribution (+/-): 0.4324 % / 1.0892 %
||T1||/||T2|| : 8.0449
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 | | 0.893807 |
| 3 1 | 2 4 | 17 | | -0.399556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033331 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.024969 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026182 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033578 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025011 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.027082 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.034658 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.3521 % / 1.1096 %
||T1||/||T2|| : 8.2104
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 | | 0.332418 |
| 1 3 | 2 1 | 24 | | 0.857554 |
| 1 3 | 3 1 | 25 | | 0.305544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.025295 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030961 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.027672 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038032 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
*******************************************************************************
--------------------------
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 0.3049454866 8.2979887983
2 0.3063480873 8.3361555042
3 0.4070821606 11.0772690769
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.843434312607002
@@ 4 2 -106.842031711930687
@@ 4 3 -106.741297638591760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1343 %
Double Excitation Contribution : 4.8657 %
||T1||/||T2|| : 4.4218
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 | | 0.632534 |
| 2 3 | 2 1 | 15 | | -0.257291 |
| 3 2 | 1 1 | 9 | | 0.632535 |
| 3 2 | 2 1 | 10 | | -0.257291 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.044625 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059597 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048227 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048227 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.044625 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4213 %
Double Excitation Contribution : 4.5787 %
||T1||/||T2|| : 4.5651
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 | | -0.633738 |
| 2 3 | 2 1 | 15 | | 0.257060 |
| 3 2 | 1 1 | 9 | | 0.633737 |
| 3 2 | 2 1 | 10 | | -0.257060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.043605 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058795 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.043605 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.048018 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048018 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2260 %
Double Excitation Contribution : 4.7740 %
||T1||/||T2|| : 4.4662
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 | | 0.269246 |
| 2 3 | 2 1 | 15 | | 0.629014 |
| 3 2 | 1 1 | 9 | | 0.269239 |
| 3 2 | 2 1 | 10 | | 0.628998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048584 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.048678 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059511 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048585 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.048679 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043699
*******************************************************************************
--------------------------
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 0.3012001611 8.1960733084
2 0.3057107264 8.3188120331
3 0.4046113671 11.0100353647
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.847179638061604
@@ 4 2 -106.842669072787714
@@ 4 3 -106.743768432128377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5906 %
Double Excitation Contribution (+/-): 0.3012 % / 1.1082 %
||T1||/||T2|| : 8.3638
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 | | 0.633818 |
| 2 3 | 2 1 | 15 | | -0.277987 |
| 3 2 | 1 1 | 9 | | 0.633818 |
| 3 2 | 2 1 | 10 | | -0.277987 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029314 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.3148 % / 1.1827 %
||T1||/||T2|| : 8.1104
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 | | 0.642693 |
| 2 3 | 2 1 | 15 | | -0.263263 |
| 3 2 | 1 1 | 9 | | -0.642695 |
| 3 2 | 2 1 | 10 | | 0.263264 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.030174 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.030174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4987 %
Double Excitation Contribution (+/-): 0.3481 % / 1.1532 %
||T1||/||T2|| : 8.1000
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 | | 0.293493 |
| 2 3 | 2 1 | 15 | | 0.628308 |
| 3 2 | 1 1 | 9 | | 0.293494 |
| 3 2 | 2 1 | 10 | | 0.628310 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028910 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024505
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 : -107.1483797991841982
Iter. 1: Coupled cluster CC3 energy : -107.1522696389840945
Iter. 2: Coupled cluster CC3 energy : -107.1517753341150296
Iter. 3: Coupled cluster CC3 energy : -107.1518864624179344
Iter. 4: Coupled cluster CC3 energy : -107.1519257968542860
Iter. 5: Coupled cluster CC3 energy : -107.1519347116350929
Iter. 6: Coupled cluster CC3 energy : -107.1519340775143547
Iter. 7: Coupled cluster CC3 energy : -107.1519339047059702
Iter. 8: Coupled cluster CC3 energy : -107.1519339050976214
CC3 energy converged to within 0.10D-07 is -107.151933905098
Final 2-norm of the CC vector function: 6.26265659D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1483797992
Total CC3 energy: -107.1519339051
+--------------------------------------------+
! 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= 0.323903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2457479699 6.6871424279
2 0.3059685698 8.3258283099
3 0.3217124406 8.7542408257
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.906185935194515
@@ 1 2 -106.845965335265120
@@ 1 3 -106.830221464520832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8965 %
Double Excitation Contribution : 9.1035 %
||T1||/||T2|| : 3.1599
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 | | 0.868100 |
| 1 1 | 2 4 | 38 | | -0.326269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.090344 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070662 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.075016 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092295 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102637 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.075016 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092295 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.190679
Printed all double excitations greater than 0.060344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5529 %
Double Excitation Contribution : 7.4471 %
||T1||/||T2|| : 3.5253
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 | | 0.622395 |
| 2 2 | 2 1 | 50 | | -0.257091 |
| 3 3 | 1 1 | 54 | | -0.622395 |
| 3 3 | 2 1 | 55 | | 0.257091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084256 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083347 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061798 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061798 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084256 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8792 %
Double Excitation Contribution : 9.1208 %
||T1||/||T2|| : 3.1566
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 | | 0.646906 |
| 3 3 | 1 1 | 54 | | 0.646906 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.081891 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083092 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.102648 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.073157 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.069781 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.073157 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.069781 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081891 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060401
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= 0.321712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245759 6.687431
2 0.305975 8.326003
3 0.321722 8.754488
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.830212385847062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9062 %
Double Excitation Contribution : 9.0938 %
||T1||/||T2|| : 3.1617
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 | | 0.868152 |
| 1 1 | 2 4 | 38 | | -0.326275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.090284 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070655 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.074945 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092227 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102587 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.074945 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092227 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.190689
Printed all double excitations greater than 0.060312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5579 %
Double Excitation Contribution : 7.4421 %
||T1||/||T2|| : 3.5266
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 | | 0.622425 |
| 2 2 | 2 1 | 50 | | -0.257068 |
| 3 3 | 1 1 | 54 | | -0.622425 |
| 3 3 | 2 1 | 55 | | 0.257068 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084216 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083332 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061772 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061772 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084216 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192414
Printed all double excitations greater than 0.054560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8880 %
Double Excitation Contribution : 9.1120 %
||T1||/||T2|| : 3.1582
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 | | 0.646937 |
| 3 3 | 1 1 | 54 | | 0.646937 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.081843 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083063 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.102565 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.073109 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.069751 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.073109 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.069751 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081843 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060372
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= 0.305975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245828 6.689308
2 0.305988 8.326349
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.845946198769397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9755 %
Double Excitation Contribution : 9.0245 %
||T1||/||T2|| : 3.1751
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 | | 0.868477 |
| 1 1 | 2 4 | 38 | | -0.326432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.089902 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070706 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.074366 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091673 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102198 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.074366 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091673 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.190762
Printed all double excitations greater than 0.060082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5916 %
Double Excitation Contribution : 7.4084 %
||T1||/||T2|| : 3.5353
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 | | 0.622573 |
| 2 2 | 2 1 | 50 | | -0.257037 |
| 3 3 | 1 1 | 54 | | -0.622573 |
| 3 3 | 2 1 | 55 | | 0.257037 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083934 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083172 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061592 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061592 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083934 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054437
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246080 6.696185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246080 6.696185
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 -106.905853632133244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2213 %
Double Excitation Contribution : 8.7787 %
||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 | 1 4 | 37 | | 0.869468 |
| 1 1 | 2 4 | 38 | | -0.327448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.088489 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070821 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.072326 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.089702 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100789 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.072326 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.089702 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191020
Printed all double excitations greater than 0.059258
--------------------------
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= 0.301205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2442839915 6.6473055486
2 0.2973980084 8.0926114710
3 0.3031884480 8.2501773457
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.907649913615614
@@ 1 2 -106.854535896655051
@@ 1 3 -106.848745457129070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3032 %
Double Excitation Contribution (+/-): 1.3759 % / 2.3209 %
||T1||/||T2|| : 5.1040
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 | | 0.885873 |
| 1 1 | 2 4 | 38 | | -0.343370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042702 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042879 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046658 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045936 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052107 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042879 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046658 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045936 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6885 %
Double Excitation Contribution (+/-): 1.0803 % / 1.2312 %
||T1||/||T2|| : 6.5009
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 | | 0.616247 |
| 2 2 | 2 1 | 50 | | -0.293967 |
| 3 3 | 1 1 | 54 | | 0.616247 |
| 3 3 | 2 1 | 55 | | -0.293967 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034473 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.043364 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034738 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031215 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034738 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031215 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5030 %
Double Excitation Contribution (+/-): 0.5552 % / 1.9418 %
||T1||/||T2|| : 6.2489
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 | | 0.630309 |
| 2 2 | 2 1 | 50 | | -0.276702 |
| 3 3 | 1 1 | 54 | | -0.630309 |
| 3 3 | 2 1 | 55 | | 0.276702 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036201 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.047679 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038158 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035748 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038158 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035748 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031604
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= 0.303188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244269 6.646907
2 0.297412 8.092984
3 0.303202 8.250558
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.848731461111441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2991 %
Double Excitation Contribution (+/-): 1.3777 % / 2.3233 %
||T1||/||T2|| : 5.1010
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 | | 0.885857 |
| 1 1 | 2 4 | 38 | | -0.343368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042731 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042915 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046693 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045959 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052130 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042915 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046693 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045959 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6885 %
Double Excitation Contribution (+/-): 1.0803 % / 1.2312 %
||T1||/||T2|| : 6.5009
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 | | 0.616249 |
| 2 2 | 2 1 | 50 | | -0.293969 |
| 3 3 | 1 1 | 54 | | 0.616249 |
| 3 3 | 2 1 | 55 | | -0.293969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034473 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.043364 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034738 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031215 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034738 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031215 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5030 %
Double Excitation Contribution (+/-): 0.5552 % / 1.9418 %
||T1||/||T2|| : 6.2489
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 | | 0.630309 |
| 2 2 | 2 1 | 50 | | -0.276702 |
| 3 3 | 1 1 | 54 | | -0.630309 |
| 3 3 | 2 1 | 55 | | 0.276702 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036201 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.047679 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038158 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035748 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038158 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035748 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031604
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= 0.297412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244310 6.648014
2 0.297400 8.092660
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.854534125417331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3107 %
Double Excitation Contribution (+/-): 1.3730 % / 2.3163 %
||T1||/||T2|| : 5.1093
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 | | 0.885929 |
| 1 1 | 2 4 | 38 | | -0.343354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042646 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042824 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046596 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045893 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052061 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042824 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046596 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045893 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6915 %
Double Excitation Contribution (+/-): 1.0787 % / 1.2298 %
||T1||/||T2|| : 6.5052
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 | | 0.616265 |
| 2 2 | 2 1 | 50 | | -0.293956 |
| 3 3 | 1 1 | 54 | | 0.616265 |
| 3 3 | 2 1 | 55 | | -0.293956 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034450 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.043308 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034704 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031196 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034704 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031196 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030388
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244498 6.653126
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244500 6.653179
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 -106.907434077220529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4186 %
Double Excitation Contribution (+/-): 1.3232 % / 2.2581 %
||T1||/||T2|| : 5.1887
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 | | 0.886219 |
| 1 1 | 2 4 | 38 | | -0.344043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042036 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.041826 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.045696 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045201 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051400 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.041826 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.045696 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045201 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037849
*******************************************************************************
--------------------------
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= 0.328103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2398546987 6.5267783617
2 0.3138158901 8.5393647571
3 0.3299697736 8.9789342875
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.912079206366357
@@ 2 2 -106.838118014982427
@@ 2 3 -106.821964131483341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2511 %
Double Excitation Contribution : 8.7489 %
||T1||/||T2|| : 3.2296
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 | | 0.870740 |
| 1 2 | 2 1 | 22 | | -0.326173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.073410 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.077741 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098725 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113728 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061427 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.070801 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088022 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.097071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6290 %
Double Excitation Contribution : 8.3710 %
||T1||/||T2|| : 3.3085
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 | | 0.872582 |
| 2 1 | 2 4 | 17 | | -0.369764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075155 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087612 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100154 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070895 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.085090 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098011 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.082296 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1683 %
Double Excitation Contribution : 7.8317 %
||T1||/||T2|| : 3.4305
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 | | 0.284469 |
| 1 2 | 2 1 | 22 | | 0.854746 |
| 1 2 | 3 1 | 23 | | 0.281495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.072276 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.085084 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107348 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061745 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.063491 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.073832 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087457 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.061382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192009
Printed all double excitations greater than 0.055970
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= 0.329970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239850 6.526646
2 0.313810 8.539191
3 0.329967 8.978869
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 -106.821966513793427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2446 %
Double Excitation Contribution : 8.7554 %
||T1||/||T2|| : 3.2282
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 | | 0.870709 |
| 1 2 | 2 1 | 22 | | -0.326152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.073448 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.077790 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098772 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113764 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061430 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.070851 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088070 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.097106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6229 %
Double Excitation Contribution : 8.3771 %
||T1||/||T2|| : 3.3072
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 | | 0.872545 |
| 2 1 | 2 4 | 17 | | -0.369764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075203 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087659 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100188 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070945 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.085138 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098046 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.082335 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191440
Printed all double excitations greater than 0.057887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1632 %
Double Excitation Contribution : 7.8368 %
||T1||/||T2|| : 3.4293
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 | | 0.284448 |
| 1 2 | 2 1 | 22 | | 0.854728 |
| 1 2 | 3 1 | 23 | | 0.281486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.072315 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.085118 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107376 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061748 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.063531 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.073870 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087486 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.061412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055989
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= 0.313810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239888 6.527695
2 0.313846 8.540184
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.838087901734681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3001 %
Double Excitation Contribution : 8.6999 %
||T1||/||T2|| : 3.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.870988 |
| 1 2 | 2 1 | 22 | | -0.326241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.073107 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.077384 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098376 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113468 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061462 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.070378 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087615 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.096785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191102
Printed all double excitations greater than 0.058991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6764 %
Double Excitation Contribution : 8.3236 %
||T1||/||T2|| : 3.3187
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 | | 0.872838 |
| 2 1 | 2 4 | 17 | | -0.369798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.074764 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087219 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099872 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070476 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084687 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097725 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.082012 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240065 6.532503
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240065 6.532500
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 -106.911868936865204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5354 %
Double Excitation Contribution : 8.4646 %
||T1||/||T2|| : 3.2884
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 | | 0.872090 |
| 1 2 | 2 1 | 22 | | -0.326809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.071679 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.075678 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.096702 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112215 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061596 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.068285 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085584 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191348
Printed all double excitations greater than 0.058188
*******************************************************************************
--------------------------
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= 0.323548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382403831 6.4828505980
2 0.3119995350 8.4899392204
3 0.3259060437 8.8683545721
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.913693522029135
@@ 2 2 -106.839934370089111
@@ 2 3 -106.826027861372921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.8756 % / 2.2059 %
||T1||/||T2|| : 5.6082
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 | | 0.887021 |
| 1 2 | 2 1 | 22 | | -0.356228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.037139 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.037740 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048151 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056858 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.036163 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040430 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044952 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043544 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution (+/-): 0.9963 % / 2.0905 %
||T1||/||T2|| : 5.6033
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 | | 0.887675 |
| 2 1 | 2 4 | 17 | | -0.395741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042379 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041823 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049875 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035942 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040143 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043164 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043969 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049792 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041634 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2956 %
Double Excitation Contribution (+/-): 0.7407 % / 1.9637 %
||T1||/||T2|| : 5.9981
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 | | 0.316139 |
| 1 2 | 2 1 | 22 | | 0.857927 |
| 1 2 | 3 1 | 23 | | 0.299376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.033754 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042018 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050633 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.032962 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.036860 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036527 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032890
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= 0.325906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238229 6.482539
2 0.311991 8.489701
3 0.325903 8.868283
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.826030475713523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9151 %
Double Excitation Contribution (+/-): 0.8766 % / 2.2083 %
||T1||/||T2|| : 5.6050
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 | | 0.887021 |
| 1 2 | 2 1 | 22 | | -0.356178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.037163 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.037780 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048182 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056879 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.036201 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040461 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044990 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043560 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9100 %
Double Excitation Contribution (+/-): 0.9975 % / 2.0925 %
||T1||/||T2|| : 5.6002
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 | | 0.887654 |
| 2 1 | 2 4 | 17 | | -0.395740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042416 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041847 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049900 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035975 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040173 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043196 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043992 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049814 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041657 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2932 %
Double Excitation Contribution (+/-): 0.7415 % / 1.9653 %
||T1||/||T2|| : 5.9953
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 | | 0.316105 |
| 1 2 | 2 1 | 22 | | 0.857926 |
| 1 2 | 3 1 | 23 | | 0.299366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.033780 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042042 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050648 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.032987 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.036886 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036545 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197275
Printed all double excitations greater than 0.032905
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= 0.311991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238256 6.483282
2 0.312019 8.490461
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.839915197554831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9349 %
Double Excitation Contribution (+/-): 0.8697 % / 2.1954 %
||T1||/||T2|| : 5.6236
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 | | 0.887106 |
| 1 2 | 2 1 | 22 | | -0.356227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.037008 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.037592 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047997 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056745 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.035988 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040241 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044784 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043407 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9297 %
Double Excitation Contribution (+/-): 0.9902 % / 2.0802 %
||T1||/||T2|| : 5.6187
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 | | 0.887771 |
| 2 1 | 2 4 | 17 | | -0.395729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042219 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041698 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049759 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035766 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039960 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042993 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043844 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049667 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041507 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238382 6.486691
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238383 6.486719
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 -106.913551358880198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0332 %
Double Excitation Contribution (+/-): 0.8349 % / 2.1319 %
||T1||/||T2|| : 5.7189
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 | | 0.887340 |
| 1 2 | 2 1 | 22 | | -0.356941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.036242 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036659 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047064 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056057 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.034930 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039099 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043750 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042597 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034449
*******************************************************************************
--------------------------
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= 0.328103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2398546987 6.5267783617
2 0.3138158901 8.5393647571
3 0.3299697736 8.9789342875
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.912079206366357
@@ 3 2 -106.838118014982427
@@ 3 3 -106.821964131483341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2511 %
Double Excitation Contribution : 8.7489 %
||T1||/||T2|| : 3.2296
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 | | 0.870740 |
| 1 3 | 2 1 | 24 | | -0.326173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.097071 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.077741 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098725 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113728 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061427 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.073410 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.070801 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6290 %
Double Excitation Contribution : 8.3710 %
||T1||/||T2|| : 3.3085
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 | | 0.872582 |
| 3 1 | 2 4 | 17 | | -0.369764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070895 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.085090 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098011 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075155 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087612 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100154 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.082296 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1683 %
Double Excitation Contribution : 7.8317 %
||T1||/||T2|| : 3.4305
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 | | 0.284469 |
| 1 3 | 2 1 | 24 | | 0.854746 |
| 1 3 | 3 1 | 25 | | 0.281495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.061382 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.063491 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.073832 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087457 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.072276 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.085084 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107348 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192009
Printed all double excitations greater than 0.055970
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= 0.329970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239850 6.526646
2 0.313810 8.539191
3 0.329967 8.978869
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 -106.821966513793427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2446 %
Double Excitation Contribution : 8.7554 %
||T1||/||T2|| : 3.2282
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 | | 0.870709 |
| 1 3 | 2 1 | 24 | | -0.326152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.097106 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.077790 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098772 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113764 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061430 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.073448 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.070851 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6229 %
Double Excitation Contribution : 8.3771 %
||T1||/||T2|| : 3.3072
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 | | 0.872545 |
| 3 1 | 2 4 | 17 | | -0.369764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070945 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.085138 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098046 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075203 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087659 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100188 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.082335 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191440
Printed all double excitations greater than 0.057887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1632 %
Double Excitation Contribution : 7.8368 %
||T1||/||T2|| : 3.4293
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 | | 0.284448 |
| 1 3 | 2 1 | 24 | | 0.854728 |
| 1 3 | 3 1 | 25 | | 0.281486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.061412 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.063531 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.073870 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087486 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.072315 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.085118 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107376 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055989
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= 0.313810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239888 6.527695
2 0.313846 8.540184
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.838087901734681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3001 %
Double Excitation Contribution : 8.6999 %
||T1||/||T2|| : 3.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.870988 |
| 1 3 | 2 1 | 24 | | -0.326241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.096785 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.077384 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098376 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113468 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061462 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.073107 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.070378 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191102
Printed all double excitations greater than 0.058991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6764 %
Double Excitation Contribution : 8.3236 %
||T1||/||T2|| : 3.3187
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 | | 0.872838 |
| 3 1 | 2 4 | 17 | | -0.369798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070476 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084687 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097725 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.074764 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087219 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099872 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.082012 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240065 6.532503
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240065 6.532500
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 -106.911868936865204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5354 %
Double Excitation Contribution : 8.4646 %
||T1||/||T2|| : 3.2884
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 | | 0.872090 |
| 1 3 | 2 1 | 24 | | -0.326809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095337 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.075678 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.096702 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112215 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061596 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.071679 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.068285 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191348
Printed all double excitations greater than 0.058188
*******************************************************************************
--------------------------
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= 0.323548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382403831 6.4828505980
2 0.3119995350 8.4899392204
3 0.3259060437 8.8683545721
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.913693522029135
@@ 3 2 -106.839934370089111
@@ 3 3 -106.826027861372921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.8756 % / 2.2059 %
||T1||/||T2|| : 5.6082
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 | | 0.887021 |
| 1 3 | 2 1 | 24 | | -0.356228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049450 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.037740 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048151 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056858 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.037139 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.036163 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044952 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040430 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution (+/-): 0.9963 % / 2.0905 %
||T1||/||T2|| : 5.6033
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 | | 0.887675 |
| 3 1 | 2 4 | 17 | | -0.395741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035942 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043164 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049792 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042379 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041823 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049875 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041634 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035633 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040143 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2956 %
Double Excitation Contribution (+/-): 0.7407 % / 1.9637 %
||T1||/||T2|| : 5.9981
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 | | 0.316139 |
| 1 3 | 2 1 | 24 | | 0.857927 |
| 1 3 | 3 1 | 25 | | 0.299376 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.036860 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044173 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.033754 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042018 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050633 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.032962 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032890
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= 0.325906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238229 6.482539
2 0.311991 8.489701
3 0.325903 8.868283
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.826030475713523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9151 %
Double Excitation Contribution (+/-): 0.8766 % / 2.2083 %
||T1||/||T2|| : 5.6050
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 | | 0.887021 |
| 1 3 | 2 1 | 24 | | -0.356178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049476 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.037780 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048182 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056879 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.037163 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.036201 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044990 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040461 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9100 %
Double Excitation Contribution (+/-): 0.9975 % / 2.0925 %
||T1||/||T2|| : 5.6002
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 | | 0.887654 |
| 3 1 | 2 4 | 17 | | -0.395740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035975 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043196 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049814 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042416 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041847 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049900 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041657 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035640 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040173 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2932 %
Double Excitation Contribution (+/-): 0.7415 % / 1.9653 %
||T1||/||T2|| : 5.9953
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 | | 0.316105 |
| 1 3 | 2 1 | 24 | | 0.857926 |
| 1 3 | 3 1 | 25 | | 0.299366 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.036886 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044189 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.033780 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042042 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050648 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.032987 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197275
Printed all double excitations greater than 0.032905
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= 0.311991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238256 6.483282
2 0.312019 8.490461
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.839915197554831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9349 %
Double Excitation Contribution (+/-): 0.8697 % / 2.1954 %
||T1||/||T2|| : 5.6236
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 | | 0.887106 |
| 1 3 | 2 1 | 24 | | -0.356227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049329 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.037592 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047997 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056745 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.037008 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.035988 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044784 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040241 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9297 %
Double Excitation Contribution (+/-): 0.9902 % / 2.0802 %
||T1||/||T2|| : 5.6187
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 | | 0.887771 |
| 3 1 | 2 4 | 17 | | -0.395729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035766 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042993 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049667 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042219 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041698 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049759 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041507 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035642 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.039960 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238382 6.486691
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238383 6.486719
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 -106.913551358880198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0332 %
Double Excitation Contribution (+/-): 0.8349 % / 2.1319 %
||T1||/||T2|| : 5.7189
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 | | 0.887340 |
| 1 3 | 2 1 | 24 | | -0.356941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048572 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036659 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047064 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056057 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.036242 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.034930 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043750 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039099 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034449
*******************************************************************************
--------------------------
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= 0.407082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3058755350 8.3232967023
2 0.3074664740 8.3665883548
3 0.4075527623 11.0900748016
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.846058370135665
@@ 4 2 -106.844467431129132
@@ 4 3 -106.744381142767224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6770 %
Double Excitation Contribution : 8.3230 %
||T1||/||T2|| : 3.3189
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 | | 0.619472 |
| 2 3 | 2 1 | 15 | | -0.255803 |
| 3 2 | 1 1 | 9 | | 0.619472 |
| 3 2 | 2 1 | 10 | | -0.255803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066275 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078431 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060632 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068160 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060632 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068160 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066275 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9148 %
Double Excitation Contribution : 8.0852 %
||T1||/||T2|| : 3.3717
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 | | -0.621001 |
| 2 3 | 2 1 | 15 | | 0.254563 |
| 3 2 | 1 1 | 9 | | 0.621001 |
| 3 2 | 2 1 | 10 | | -0.254563 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065211 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077923 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.060747 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068274 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060747 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068274 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065211 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191744
Printed all double excitations greater than 0.056869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8136 %
Double Excitation Contribution : 8.1864 %
||T1||/||T2|| : 3.3489
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 | | 0.263813 |
| 2 3 | 2 1 | 15 | | 0.617785 |
| 3 2 | 1 1 | 9 | | 0.263809 |
| 3 2 | 2 1 | 10 | | 0.617774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063860 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.066731 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.067473 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.076709 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063861 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.066732 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.067474 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.076710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057224
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= 0.407553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305875 8.323283
2 0.307466 8.366576
3 0.407553 11.090070
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 -106.744381315372578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6770 %
Double Excitation Contribution : 8.3230 %
||T1||/||T2|| : 3.3189
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 | | 0.619471 |
| 2 3 | 2 1 | 15 | | -0.255803 |
| 3 2 | 1 1 | 9 | | 0.619471 |
| 3 2 | 2 1 | 10 | | -0.255803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066275 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078431 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060632 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068160 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060632 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068160 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066275 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9148 %
Double Excitation Contribution : 8.0852 %
||T1||/||T2|| : 3.3717
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 | | -0.621001 |
| 2 3 | 2 1 | 15 | | 0.254563 |
| 3 2 | 1 1 | 9 | | 0.621001 |
| 3 2 | 2 1 | 10 | | -0.254563 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065211 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077923 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.060747 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068274 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060747 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068274 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065211 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191744
Printed all double excitations greater than 0.056869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8136 %
Double Excitation Contribution : 8.1864 %
||T1||/||T2|| : 3.3489
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 | | 0.263815 |
| 2 3 | 2 1 | 15 | | 0.617784 |
| 3 2 | 1 1 | 9 | | 0.263810 |
| 3 2 | 2 1 | 10 | | 0.617774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063860 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.066731 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.067473 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.076709 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063861 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.066732 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.067474 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.076710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057224
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= 0.307466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305989 8.326375
2 0.307562 8.369178
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.844372258765759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9401 %
Double Excitation Contribution : 8.0599 %
||T1||/||T2|| : 3.3774
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 | | 0.620455 |
| 2 3 | 2 1 | 15 | | -0.255955 |
| 3 2 | 1 1 | 9 | | 0.620455 |
| 3 2 | 2 1 | 10 | | -0.255955 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064787 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077345 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.058947 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066959 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058947 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066959 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064787 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191771
Printed all double excitations greater than 0.056780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1862 %
Double Excitation Contribution : 7.8138 %
||T1||/||T2|| : 3.4348
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 | | -0.621946 |
| 2 3 | 2 1 | 15 | | 0.254841 |
| 3 2 | 1 1 | 9 | | 0.621946 |
| 3 2 | 2 1 | 10 | | -0.254841 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.063657 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076818 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059026 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067048 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059026 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067048 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063657 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.076818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192027
Printed all double excitations greater than 0.055906
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305989 8.326378
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 -106.845945133526868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9434 %
Double Excitation Contribution : 8.0566 %
||T1||/||T2|| : 3.3782
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 | | 0.620459 |
| 2 3 | 2 1 | 15 | | -0.255974 |
| 3 2 | 1 1 | 9 | | 0.620459 |
| 3 2 | 2 1 | 10 | | -0.255974 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064766 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077330 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.058930 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066944 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058930 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066944 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064766 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056768
*******************************************************************************
--------------------------
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= 0.404611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031401324 8.2488626110
2 0.3070311362 8.3547422113
3 0.4055956722 11.0368196689
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.848793772742880
@@ 4 2 -106.844902768908625
@@ 4 3 -106.746338232943799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4024 %
Double Excitation Contribution (+/-): 0.5793 % / 2.0183 %
||T1||/||T2|| : 6.1234
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 | | 0.630051 |
| 2 3 | 2 1 | 15 | | -0.276448 |
| 3 2 | 1 1 | 9 | | 0.630051 |
| 3 2 | 2 1 | 10 | | -0.276448 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032918 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039408 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033840 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033840 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032918 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2735 %
Double Excitation Contribution (+/-): 0.6139 % / 2.1126 %
||T1||/||T2|| : 5.9731
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 | | 0.637916 |
| 2 3 | 2 1 | 15 | | -0.263405 |
| 3 2 | 1 1 | 9 | | -0.637916 |
| 3 2 | 2 1 | 10 | | 0.263405 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034101 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040391 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034418 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034418 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034101 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1724 %
Double Excitation Contribution (+/-): 0.7564 % / 2.0712 %
||T1||/||T2|| : 5.8622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.286457 |
| 2 3 | 2 1 | 15 | | 0.626370 |
| 3 2 | 1 1 | 9 | | 0.286457 |
| 3 2 | 2 1 | 10 | | 0.626371 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.034697 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038119 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.034697 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033631
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= 0.405596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303148 8.249069
2 0.307039 8.354948
3 0.405603 11.037029
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.746330538718240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4024 %
Double Excitation Contribution (+/-): 0.5793 % / 2.0183 %
||T1||/||T2|| : 6.1235
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 | | 0.630048 |
| 2 3 | 2 1 | 15 | | -0.276456 |
| 3 2 | 1 1 | 9 | | 0.630048 |
| 3 2 | 2 1 | 10 | | -0.276456 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032918 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039407 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033840 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033840 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032918 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2735 %
Double Excitation Contribution (+/-): 0.6139 % / 2.1126 %
||T1||/||T2|| : 5.9731
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 | | 0.637916 |
| 2 3 | 2 1 | 15 | | -0.263405 |
| 3 2 | 1 1 | 9 | | -0.637916 |
| 3 2 | 2 1 | 10 | | 0.263405 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034101 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040391 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034418 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034418 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034101 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1724 %
Double Excitation Contribution (+/-): 0.7564 % / 2.0712 %
||T1||/||T2|| : 5.8622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.286467 |
| 2 3 | 2 1 | 15 | | 0.626366 |
| 3 2 | 1 1 | 9 | | 0.286467 |
| 3 2 | 2 1 | 10 | | 0.626366 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.034697 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038119 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.034697 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033631
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= 0.307039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303190 8.250233
2 0.307110 8.356876
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.844824370794100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4978 %
Double Excitation Contribution (+/-): 0.5565 % / 1.9457 %
||T1||/||T2|| : 6.2422
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 | | 0.630360 |
| 2 3 | 2 1 | 15 | | -0.276551 |
| 3 2 | 1 1 | 9 | | 0.630360 |
| 3 2 | 2 1 | 10 | | -0.276551 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032115 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038825 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033201 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033201 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032115 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution (+/-): 0.5894 % / 2.0399 %
||T1||/||T2|| : 6.0855
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 | | 0.638323 |
| 2 3 | 2 1 | 15 | | -0.263342 |
| 3 2 | 1 1 | 9 | | -0.638323 |
| 3 2 | 2 1 | 10 | | 0.263342 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033305 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039802 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033783 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033783 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033305 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303189 8.250188
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 -106.848745054648660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5009 %
Double Excitation Contribution (+/-): 0.5557 % / 1.9434 %
||T1||/||T2|| : 6.2462
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 | | 0.630373 |
| 2 3 | 2 1 | 15 | | -0.276554 |
| 3 2 | 1 1 | 9 | | 0.630373 |
| 3 2 | 2 1 | 10 | | -0.276554 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032081 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038801 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033181 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033181 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032081 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.031617
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9352746665
Total MP2 energy: -107.1485714896
Total CC2 energy: -107.1525209880
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2089387 | 5.68551 | 45856.750 | 92.21 |
| ^1A1 | 2 | 0.2780660 | 7.56656 | 61028.439 | 93.15 |
| ^1A1 | 3 | 0.2858994 | 7.77972 | 62747.672 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2080106 | 5.66026 | 45653.056 | 96.83 |
| ^3A1 | 2 | 0.2716609 | 7.39227 | 59622.677 | 97.70 |
| ^3A1 | 3 | 0.2762727 | 7.51776 | 60634.847 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2090330 | 5.68808 | 45877.441 | 92.22 |
| ^1B1 | 2 | 0.2793484 | 7.60146 | 61309.878 | 92.44 |
| ^1B1 | 3 | 0.2998537 | 8.15943 | 65810.279 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2085212 | 5.67415 | 45765.113 | 97.23 |
| ^3B1 | 2 | 0.2781478 | 7.56879 | 61046.393 | 97.10 |
| ^3B1 | 3 | 0.2963510 | 8.06412 | 65041.526 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2090330 | 5.68808 | 45877.441 | 92.22 |
| ^1B2 | 2 | 0.2793484 | 7.60146 | 61309.878 | 92.44 |
| ^1B2 | 3 | 0.2998537 | 8.15943 | 65810.279 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2085212 | 5.67415 | 45765.113 | 97.23 |
| ^3B2 | 2 | 0.2781478 | 7.56879 | 61046.393 | 97.10 |
| ^3B2 | 3 | 0.2963510 | 8.06412 | 65041.526 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2780669 | 7.56659 | 61028.632 | 92.48 |
| ^1A2 | 2 | 0.2795799 | 7.60776 | 61360.703 | 92.82 |
| ^1A2 | 3 | 0.3793287 | 10.32206 | 83253.021 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2762729 | 7.51777 | 60634.902 | 97.53 |
| ^3A2 | 2 | 0.2790247 | 7.59265 | 61238.842 | 97.38 |
| ^3A2 | 3 | 0.3774610 | 10.27124 | 82843.118 | 97.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9435822575
2 ^1A1 -106.8744549582
3 ^1A1 -106.8666215573
1 ^3A1 -106.9445103567
2 ^3A1 -106.8808600817
3 ^3A1 -106.8762482934
1 ^1B1 -106.9434879836
2 ^1B1 -106.8731726288
3 ^1B1 -106.8526672917
1 ^3B1 -106.9439997861
2 ^3B1 -106.8743731533
3 ^3B1 -106.8561699858
1 ^1B2 -106.9434879836
2 ^1B2 -106.8731726288
3 ^1B2 -106.8526672917
1 ^3B2 -106.9439997861
2 ^3B2 -106.8743731533
3 ^3B2 -106.8561699858
1 ^1A2 -106.8744540801
2 ^1A2 -106.8729410526
3 ^1A2 -106.7731923094
1 ^3A2 -106.8762480418
2 ^3A2 -106.8734962911
3 ^3A2 -106.7750599677
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1525209880
Total CCSD energy: -107.1483797992
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2491212 | 6.77893 | 54675.791 | 95.48 |
| ^1A1 | 2 | 0.3049454 | 8.29799 | 66927.775 | 95.45 |
| ^1A1 | 3 | 0.3239026 | 8.81384 | 71088.413 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2469719 | 6.72045 | 54204.055 | 98.37 |
| ^3A1 | 2 | 0.2945217 | 8.01434 | 64640.041 | 98.70 |
| ^3A1 | 3 | 0.3012051 | 8.19621 | 66106.885 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2406442 | 6.54826 | 52815.303 | 95.20 |
| ^1B1 | 2 | 0.3148258 | 8.56685 | 69096.285 | 95.50 |
| ^1B1 | 3 | 0.3281026 | 8.92813 | 72010.193 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2380070 | 6.47650 | 52236.491 | 98.45 |
| ^3B1 | 2 | 0.3122826 | 8.49764 | 68538.105 | 98.48 |
| ^3B1 | 3 | 0.3235481 | 8.80419 | 71010.595 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2406442 | 6.54826 | 52815.303 | 95.20 |
| ^1B2 | 2 | 0.3148258 | 8.56685 | 69096.285 | 95.50 |
| ^1B2 | 3 | 0.3281026 | 8.92813 | 72010.193 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2380070 | 6.47650 | 52236.491 | 98.45 |
| ^3B2 | 2 | 0.3122826 | 8.49764 | 68538.105 | 98.48 |
| ^3B2 | 3 | 0.3235481 | 8.80419 | 71010.595 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3049455 | 8.29799 | 66927.798 | 95.13 |
| ^1A2 | 2 | 0.3063481 | 8.33616 | 67235.633 | 95.42 |
| ^1A2 | 3 | 0.4070822 | 11.07727 | 89344.206 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3012002 | 8.19607 | 66105.794 | 98.59 |
| ^3A2 | 2 | 0.3057107 | 8.31881 | 67095.748 | 98.50 |
| ^3A2 | 3 | 0.4046114 | 11.01004 | 88801.930 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8992585628
2 ^1A1 -106.8434344147
3 ^1A1 -106.8244771518
1 ^3A1 -106.9014079485
2 ^3A1 -106.8538580993
3 ^3A1 -106.8471746643
1 ^1B1 -106.9077355696
2 ^1B1 -106.8335539579
3 ^1B1 -106.8202772143
1 ^3B1 -106.9103728332
2 ^3B1 -106.8360972140
3 ^3B1 -106.8248317171
1 ^1B2 -106.9077355696
2 ^1B2 -106.8335539579
3 ^1B2 -106.8202772143
1 ^3B2 -106.9103728332
2 ^3B2 -106.8360972140
3 ^3B2 -106.8248317171
1 ^1A2 -106.8434343126
2 ^1A2 -106.8420317119
3 ^1A2 -106.7412976386
1 ^3A2 -106.8471796381
2 ^3A2 -106.8426690728
3 ^3A2 -106.7437684321
Total SCF energy: -106.9352746665
Total RSTAR energy: -107.1483797992
Total CC3 energy: -107.1519339051
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2460803 | 6.69618 | 54008.377 | 91.22 |
| ^1A1 | 2 | 0.3059877 | 8.32635 | 67156.538 | 92.59 |
| ^1A1 | 3 | 0.3217215 | 8.75449 | 70609.711 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2444998 | 6.65318 | 53661.509 | 96.42 |
| ^3A1 | 2 | 0.2973998 | 8.09266 | 65271.706 | 97.69 |
| ^3A1 | 3 | 0.3032024 | 8.25056 | 66545.244 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2400650 | 6.53250 | 52688.170 | 91.54 |
| ^1B1 | 2 | 0.3138460 | 8.54018 | 68881.235 | 91.68 |
| ^1B1 | 3 | 0.3299674 | 8.97887 | 72419.471 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2383825 | 6.48672 | 52318.921 | 97.03 |
| ^3B1 | 2 | 0.3120187 | 8.49046 | 68480.190 | 96.93 |
| ^3B1 | 3 | 0.3259034 | 8.86828 | 71527.534 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2400650 | 6.53250 | 52688.170 | 91.54 |
| ^1B2 | 2 | 0.3138460 | 8.54018 | 68881.235 | 91.68 |
| ^1B2 | 3 | 0.3299674 | 8.97887 | 72419.471 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2383825 | 6.48672 | 52318.921 | 97.03 |
| ^3B2 | 2 | 0.3120187 | 8.49046 | 68480.190 | 96.93 |
| ^3B2 | 3 | 0.3259034 | 8.86828 | 71527.534 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3059888 | 8.32638 | 67156.772 | 91.94 |
| ^1A2 | 2 | 0.3075616 | 8.36918 | 67501.978 | 92.19 |
| ^1A2 | 3 | 0.4075526 | 11.09007 | 89447.454 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3031889 | 8.25019 | 66542.261 | 97.50 |
| ^3A2 | 2 | 0.3071095 | 8.35688 | 67402.751 | 97.37 |
| ^3A2 | 3 | 0.4056034 | 11.03703 | 89019.648 | 97.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9058536321
2 ^1A1 -106.8459461988
3 ^1A1 -106.8302123858
1 ^3A1 -106.9074340772
2 ^3A1 -106.8545341254
3 ^3A1 -106.8487314611
1 ^1B1 -106.9118689369
2 ^1B1 -106.8380879017
3 ^1B1 -106.8219665138
1 ^3B1 -106.9135513589
2 ^3B1 -106.8399151976
3 ^3B1 -106.8260304757
1 ^1B2 -106.9118689369
2 ^1B2 -106.8380879017
3 ^1B2 -106.8219665138
1 ^3B2 -106.9135513589
2 ^3B2 -106.8399151976
3 ^3B2 -106.8260304757
1 ^1A2 -106.8459451335
2 ^1A2 -106.8443722588
3 ^1A2 -106.7443813154
1 ^3A2 -106.8487450546
2 ^3A2 -106.8448243708
3 ^3A2 -106.7463305387
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1029.615 144.677
Date and time (Linux) : Wed Oct 9 16:43:53 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 10 seconds
Total wall time used in DALTON: 2 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 16:43:53 2019
Host name : nazare087.cluster
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