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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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 0.88999975 Isotope 1
3 : 0.00000000 0.00000000 -2.41000025 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.625114 0.000000 1.000000 0.000000
IC 15.625114 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32344.02 MHz ( 1.078880 cm-1)
@ Nuclear repulsion energy : 8.181818181818 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 0.77999695 1.98255436 6.61308951
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383035 -2.487036 -1.599758 -0.727102 -0.183095
-0.109174
Huckel EWMO eigenvalues for symmetry : 2
-0.734714 -0.125286
Huckel EWMO eigenvalues for symmetry : 3
-0.734714 -0.125286
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.847555073 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.977322
@ MULPOP Li 0.78; F -0.78;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.915990149 8.07D-01 -6.84D-02 4 1 1 0
Virial theorem: -V/T = 2.015012
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.937524329 9.74D-02 -2.15D-02 4 1 1 0
Virial theorem: -V/T = 2.003115
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.938158209 1.39D-02 -6.34D-04 4 1 1 0
Virial theorem: -V/T = 2.001567
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.938198406 2.83D-03 -4.02D-05 4 1 1 0
Virial theorem: -V/T = 2.001593
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.938199896 3.67D-04 -1.49D-06 4 1 1 0
Virial theorem: -V/T = 2.001616
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.938199919 7.55D-05 -2.25D-08 4 1 1 0
Virial theorem: -V/T = 2.001618
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.938199920 1.62D-05 -1.13D-09 4 1 1 0
Virial theorem: -V/T = 2.001617
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.938199920 2.27D-06 -6.76D-11 4 1 1 0
Virial theorem: -V/T = 2.001617
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.938199920 4.35D-07 -1.39D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.938199920132 4.35D-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 -26.09689565 -2.46611401 -1.34739691 -0.46175523 -0.00750984
0.08837395 0.14796882 0.28112029 0.35928775 0.53257023
0.74878143 1.69298062 2.44500568 4.18275962 4.19467191
8.36997310
2 B1 -0.44210073 0.04720953 0.18076338 0.42684672 1.76899794
4.18606335
3 B2 -0.44210073 0.04720953 0.18076338 0.42684672 1.76899794
4.18606335
4 A2 0.35928775 4.18275962
E(LUMO) : -0.00750984 au (symmetry 1)
- E(HOMO) : -0.44210073 au (symmetry 3)
------------------------------------------
gap : 0.43459089 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.938199920132
@ Nuclear repulsion: 8.181818181818
@ Electronic energy: -115.120018101950
@ Final gradient norm: 0.000000434581
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare078.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 0.0003 1.0013 -0.0284 0.0208 0.1476 -0.0531 -0.4607
2 Li :s 0.0008 0.0059 0.0415 -0.1906 0.0528 0.0914 -1.3881
3 Li :s -0.0001 -0.0032 0.0029 0.0621 -0.8634 0.3367 1.6038
4 Li :pz 0.0008 -0.0079 0.0394 -0.1058 0.2162 -0.4209 0.6334
5 Li :pz -0.0002 0.0034 -0.0030 0.0699 0.3908 1.0833 -0.2560
6 Li :dxx -0.0002 -0.0012 -0.0067 0.0099 0.0005 0.0578 -0.0141
7 Li :dyy -0.0002 -0.0012 -0.0067 0.0099 0.0005 0.0578 -0.0141
8 Li :dzz 0.0002 -0.0027 0.0049 0.0230 -0.0246 -0.0735 -0.1727
9 F :s 1.0005 -0.0007 -0.0093 0.0035 0.0004 -0.0048 -0.0032
10 F :s 0.0033 0.0097 0.9448 0.0771 0.0235 -0.1063 -0.0529
11 F :s -0.0018 0.0039 0.0313 0.0086 0.0084 0.0066 0.0293
12 F :pz -0.0005 -0.0079 -0.0237 0.9009 -0.0431 -0.0003 -0.0185
13 F :pz 0.0006 0.0017 -0.0059 0.0754 -0.0083 -0.0827 -0.0336
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2649 0.0000 -0.1925 -0.9398 0.3288 0.3878 -0.0000
2 Li :s -0.8131 0.0000 -0.5164 -3.9894 0.8419 1.1049 -0.0000
3 Li :s 0.8134 0.0000 0.3655 -0.3011 -0.2046 -0.1816 -0.0000
4 Li :pz -0.7858 -0.0000 -1.2169 -0.1557 0.1976 0.9923 0.0000
5 Li :pz 0.5146 -0.0000 0.3535 0.0983 -0.1922 -0.2373 -0.0000
6 Li :dxx -0.2485 -0.4999 0.2141 1.1047 -0.1179 -0.2503 -0.0162
7 Li :dyy -0.2485 0.4999 0.2141 1.1047 -0.1179 -0.2503 0.0162
8 Li :dzz 0.2658 -0.0000 -0.7893 1.0590 -0.1947 0.2635 0.0000
9 F :s 0.0054 -0.0000 -0.0628 0.0065 -0.0934 0.7220 -0.0000
10 F :s 0.1106 0.0000 0.1563 0.0857 -0.4294 2.9417 -0.0000
11 F :s -0.0284 0.0000 1.1482 -0.0513 0.5264 -4.5547 0.0000
12 F :pz -0.2261 -0.0000 -0.0761 -0.1263 -1.3608 -0.3152 0.0000
13 F :pz -0.0823 0.0000 -0.2879 -0.1558 1.7522 0.6896 -0.0000
14 F :dxx 0.0002 -0.0026 -0.0253 0.0038 -0.0277 0.1440 0.5002
15 F :dyy 0.0002 0.0026 -0.0253 0.0038 -0.0277 0.1440 -0.5002
16 F :dzz 0.0015 -0.0000 -0.0207 -0.0052 -0.0197 0.1566 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1150 -0.0144 -1.2446 -0.3865 -0.2645 0.0597
2 Li :px -0.0017 -0.9852 0.8161 0.1101 0.0378 -0.0262
3 Li :dxz -0.0681 0.1025 0.2408 -1.0640 -0.3501 0.0699
4 F :px -0.9088 0.1034 0.1158 0.2631 -1.3867 0.0434
5 F :px -0.0538 0.0152 0.0145 0.2477 1.8601 -0.0811
6 F :dxz 0.0065 0.0001 0.0038 0.0051 0.0154 1.0016
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1150 -0.0144 -1.2446 -0.3865 -0.2645 0.0597
2 Li :py -0.0017 -0.9852 0.8161 0.1101 0.0378 -0.0262
3 Li :dyz -0.0681 0.1025 0.2408 -1.0640 -0.3501 0.0699
4 F :py -0.9088 0.1034 0.1158 0.2631 -1.3867 0.0434
5 F :py -0.0538 0.0152 0.0145 0.2477 1.8601 -0.0811
6 F :dyz 0.0065 0.0001 0.0038 0.0051 0.0154 1.0016
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9998 -0.0324
2 F :dxy -0.0051 1.0004
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:46:33 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0969
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4661
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1493018296125257
Iter. 1: Coupled cluster CC2 energy : -107.1490091577828707
Iter. 2: Coupled cluster CC2 energy : -107.1525548725975199
Iter. 3: Coupled cluster CC2 energy : -107.1542310553531649
Iter. 4: Coupled cluster CC2 energy : -107.1544399491314294
Iter. 5: Coupled cluster CC2 energy : -107.1544439384920224
Iter. 6: Coupled cluster CC2 energy : -107.1544627280442228
Iter. 7: Coupled cluster CC2 energy : -107.1544730785644646
Iter. 8: Coupled cluster CC2 energy : -107.1544730542875214
Iter. 9: Coupled cluster CC2 energy : -107.1544724356267722
Iter. 10: Coupled cluster CC2 energy : -107.1544720474381194
Iter. 11: Coupled cluster CC2 energy : -107.1544714348077889
Iter. 12: Coupled cluster CC2 energy : -107.1544712348506607
Iter. 13: Coupled cluster CC2 energy : -107.1544712656080804
Iter. 14: Coupled cluster CC2 energy : -107.1544712919397426
Iter. 15: Coupled cluster CC2 energy : -107.1544713231127446
Iter. 16: Coupled cluster CC2 energy : -107.1544713440096928
Iter. 17: Coupled cluster CC2 energy : -107.1544713455418787
CC2 energy converged to within 0.10D-07 is -107.154471345542
Final 2-norm of the CC vector function: 6.29182726D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9381999201
Total MP2 energy: -107.1493018296
Total CC2 energy: -107.1544713455
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1753064323 4.7703306827
2 0.2269042826 6.1743796123
3 0.2318150880 6.3080094245
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.979164913281494
@@ 1 2 -106.927567062955703
@@ 1 3 -106.922656257567198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2977 %
Double Excitation Contribution : 8.7023 %
||T1||/||T2|| : 3.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.900103 |
| 1 1 | 2 2 | 14 | | -0.277988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.116705 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.073913 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085598 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.070872 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.090949 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.061583 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085598 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.070872 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.090949 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.061583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191100
Printed all double excitations greater than 0.058999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2346 %
Double Excitation Contribution : 7.7654 %
||T1||/||T2|| : 3.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.641248 |
| 2 2 | 2 1 | 26 | | 0.212308 |
| 3 3 | 1 1 | 30 | | -0.641248 |
| 3 3 | 2 1 | 31 | | -0.212308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.067171 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.067171 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.069124 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073106 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074117 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062055 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062055 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.069124 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073106 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3605 %
Double Excitation Contribution : 9.6395 %
||T1||/||T2|| : 3.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.648260 |
| 3 3 | 1 1 | 30 | | 0.648260 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.066128 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.066128 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.070850 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.070899 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073194 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.121429 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062419 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062419 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.070850 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.070899 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062095
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1739481054 4.7333687287
2 0.2227080928 6.0601954785
3 0.2261731902 6.1544855773
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.980523240137799
@@ 1 2 -106.931763252791555
@@ 1 3 -106.928298155312845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6175 %
Double Excitation Contribution (+/-): 1.2540 % / 2.1285 %
||T1||/||T2|| : 5.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.917805 |
| 1 1 | 2 2 | 14 | | -0.297750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.055793 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038075 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.038977 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.043019 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043219 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.046271 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.038977 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.043019 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043219 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.046271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2797 %
Double Excitation Contribution (+/-): 1.2450 % / 1.4753 %
||T1||/||T2|| : 5.9800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.647695 |
| 2 2 | 2 1 | 26 | | 0.234380 |
| 3 3 | 1 1 | 30 | | 0.647695 |
| 3 3 | 2 1 | 31 | | 0.234380 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035242 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.054180 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1144 %
Double Excitation Contribution (+/-): 0.8203 % / 2.0653 %
||T1||/||T2|| : 5.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.654767 |
| 2 2 | 2 1 | 26 | | -0.223204 |
| 3 3 | 1 1 | 30 | | 0.654767 |
| 3 3 | 2 1 | 31 | | 0.223204 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.034202 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.034202 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036264 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.060255 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033974
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611099705 4.3840253076
2 0.2419159172 6.5828669693
3 0.2527869490 6.8786827914
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.993361375031427
@@ 2 2 -106.912555428346025
@@ 2 3 -106.901684396583462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9810 %
Double Excitation Contribution : 9.0190 %
||T1||/||T2|| : 3.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896833 |
| 1 2 | 2 1 | 12 | | -0.282112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.101135 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085414 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103506 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067720 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.085317 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.098644 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071756 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090418 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.060934 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6223 %
Double Excitation Contribution : 8.3777 %
||T1||/||T2|| : 3.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900324 |
| 2 1 | 2 2 | 7 | | 0.310190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.091415 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.067748 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.090188 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060975 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.083320 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.064638 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.088384 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.110401 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.073248 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0102 %
Double Excitation Contribution : 7.9898 %
||T1||/||T2|| : 3.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.246323 |
| 1 2 | 2 1 | 12 | | 0.872098 |
| 1 2 | 3 1 | 13 | | 0.272894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.085080 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064041 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.090287 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.067346 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.098026 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.066726 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.075799 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.057461 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.081927 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.060076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056533
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608516620 4.3769963747
2 0.2409842870 6.5575160218
3 0.2489936891 6.7754629396
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.993619683570728
@@ 2 2 -106.913487058552604
@@ 2 3 -106.905477656456739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7130 %
Double Excitation Contribution (+/-): 1.0448 % / 2.2422 %
||T1||/||T2|| : 5.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.919091 |
| 1 2 | 2 1 | 12 | | -0.304499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.047440 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.039675 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052868 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038532 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.043637 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.050223 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.036715 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042892 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046300 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9366 %
Double Excitation Contribution (+/-): 0.9935 % / 2.0699 %
||T1||/||T2|| : 5.6252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.917850 |
| 2 1 | 2 2 | 7 | | 0.328228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040354 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.042083 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045382 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038755 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042346 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041763 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044956 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.055092 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.037514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0711 %
Double Excitation Contribution (+/-): 0.9415 % / 1.9875 %
||T1||/||T2|| : 5.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.265535 |
| 1 2 | 2 1 | 12 | | 0.878781 |
| 1 2 | 3 1 | 13 | | 0.291229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.042766 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.041816 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.045485 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.037846 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036039 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041020 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.038735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034228
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611099705 4.3840253076
2 0.2419159172 6.5828669693
3 0.2527869490 6.8786827914
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.993361375031427
@@ 3 2 -106.912555428346025
@@ 3 3 -106.901684396583462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9810 %
Double Excitation Contribution : 9.0190 %
||T1||/||T2|| : 3.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896833 |
| 1 3 | 2 1 | 14 | | -0.282112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.085317 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071756 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090418 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.060934 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.101135 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085414 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103506 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067720 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.098644 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6223 %
Double Excitation Contribution : 8.3777 %
||T1||/||T2|| : 3.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900324 |
| 3 1 | 2 2 | 7 | | 0.310190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.083320 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.064638 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.088384 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060967 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.091415 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.067748 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.090188 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060975 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.110401 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.073248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0102 %
Double Excitation Contribution : 7.9898 %
||T1||/||T2|| : 3.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.246323 |
| 1 3 | 2 1 | 14 | | 0.872098 |
| 1 3 | 3 1 | 15 | | 0.272894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.085080 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064041 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.075799 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.057461 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.081927 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.060076 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.090287 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.067346 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.098026 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.066726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056533
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1608516620 4.3769963747
2 0.2409842870 6.5575160218
3 0.2489936891 6.7754629396
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.993619683570728
@@ 3 2 -106.913487058552604
@@ 3 3 -106.905477656456725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7130 %
Double Excitation Contribution (+/-): 1.0448 % / 2.2422 %
||T1||/||T2|| : 5.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.919091 |
| 1 3 | 2 1 | 14 | | -0.304499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.043637 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.036715 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046300 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.047440 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.039675 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052868 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.050223 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045866 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038532 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9366 %
Double Excitation Contribution (+/-): 0.9935 % / 2.0699 %
||T1||/||T2|| : 5.6252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.917850 |
| 3 1 | 2 2 | 7 | | 0.328228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042346 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044956 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040354 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042083 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045382 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.055092 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.037514 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038755 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.041763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0711 %
Double Excitation Contribution (+/-): 0.9415 % / 1.9875 %
||T1||/||T2|| : 5.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.265535 |
| 1 3 | 2 1 | 14 | | 0.878781 |
| 1 3 | 3 1 | 15 | | 0.291229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.042766 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.037846 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041020 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.041816 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.045485 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.038735 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034228
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269050612 6.1744007986
2 0.2285749739 6.2198414354
3 0.3245060685 8.8302593075
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.927566284374507
@@ 4 2 -106.925896371649472
@@ 4 3 -106.829965277076028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2607 %
Double Excitation Contribution : 8.7393 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.637864 |
| 2 3 | 2 1 | 11 | | 0.211189 |
| 3 2 | 1 1 | 5 | | 0.637844 |
| 3 2 | 2 1 | 6 | | 0.211181 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.072197 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071902 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.065299 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.066819 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065296 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063559 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.066821 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063561 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.072199 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6909 %
Double Excitation Contribution : 8.3091 %
||T1||/||T2|| : 3.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.640094 |
| 2 3 | 2 1 | 11 | | -0.209573 |
| 3 2 | 1 1 | 5 | | 0.640138 |
| 3 2 | 2 1 | 6 | | 0.209587 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064163 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071644 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.064159 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.067140 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064163 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063800 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.067135 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063796 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.064158 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191511
Printed all double excitations greater than 0.057651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2812 %
Double Excitation Contribution : 8.7188 %
||T1||/||T2|| : 3.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.210178 |
| 2 3 | 2 1 | 11 | | 0.637801 |
| 3 2 | 1 1 | 5 | | -0.210154 |
| 3 2 | 2 1 | 6 | | 0.637729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.067642 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071585 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063997 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.062520 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.059673 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.064004 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.067649 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.062526 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.059678 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059055
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261733979 6.1544912280
2 0.2280547029 6.2056841413
3 0.3242141705 8.8223163595
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.928297947655338
@@ 4 2 -106.926416642650807
@@ 4 3 -106.830257175052836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1144 %
Double Excitation Contribution (+/-): 0.8203 % / 2.0653 %
||T1||/||T2|| : 5.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.654762 |
| 2 3 | 2 1 | 11 | | 0.223198 |
| 3 2 | 1 1 | 5 | | 0.654775 |
| 3 2 | 2 1 | 6 | | 0.223203 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036467 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.034205 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.034204 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9458 %
Double Excitation Contribution (+/-): 0.8447 % / 2.2095 %
||T1||/||T2|| : 5.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.657849 |
| 2 3 | 2 1 | 11 | | 0.216289 |
| 3 2 | 1 1 | 5 | | -0.657811 |
| 3 2 | 2 1 | 6 | | -0.216277 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.036505 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037074 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.036508 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7727 %
Double Excitation Contribution (+/-): 1.0151 % / 2.2121 %
||T1||/||T2|| : 5.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.222200 |
| 2 3 | 2 1 | 11 | | 0.653348 |
| 3 2 | 1 1 | 5 | | -0.222249 |
| 3 2 | 2 1 | 6 | | 0.653501 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.036071 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.036062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035929
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1544713455418787
Iter. 1: Coupled cluster CCSD energy : -107.1452377266732157
Iter. 2: Coupled cluster CCSD energy : -107.1476507783954020
Iter. 3: Coupled cluster CCSD energy : -107.1492761471992452
Iter. 4: Coupled cluster CCSD energy : -107.1490951507922347
Iter. 5: Coupled cluster CCSD energy : -107.1489898829798904
Iter. 6: Coupled cluster CCSD energy : -107.1489430166926127
Iter. 7: Coupled cluster CCSD energy : -107.1489230354909239
Iter. 8: Coupled cluster CCSD energy : -107.1489186737116484
Iter. 9: Coupled cluster CCSD energy : -107.1489201035256968
Iter. 10: Coupled cluster CCSD energy : -107.1489205244651970
Iter. 11: Coupled cluster CCSD energy : -107.1489209362375874
Iter. 12: Coupled cluster CCSD energy : -107.1489209337585606
CCSD energy converged to within 0.10D-07 is -107.148920933759
Final 2-norm of the CC vector function: 3.97276175D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1544713455
Total CCSD energy: -107.1489209338
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164191865 5.8890656330
2 0.2587507706 7.0409666324
3 0.2777976953 7.5592598199
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.932501747306389
@@ 1 2 -106.890170163194810
@@ 1 3 -106.871123238441712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3116 %
Double Excitation Contribution : 4.6884 %
||T1||/||T2|| : 4.5088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.898968 |
| 1 1 | 2 2 | 14 | | -0.332723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.079832 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069954 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.063605 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051414 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.063605 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2974 %
Double Excitation Contribution : 4.7026 %
||T1||/||T2|| : 4.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.635497 |
| 2 2 | 2 1 | 26 | | 0.250858 |
| 3 3 | 1 1 | 30 | | -0.635497 |
| 3 3 | 2 1 | 31 | | -0.250858 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.050560 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.063033 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.047397 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.050560 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.063033 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.047397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0523 %
Double Excitation Contribution : 4.9477 %
||T1||/||T2|| : 4.3831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.661628 |
| 3 3 | 1 1 | 30 | | 0.661628 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.046042 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.059773 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.048591 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.062394 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.045660 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.045660 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.046042 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.059773 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.194990
Printed all double excitations greater than 0.044487
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2121573027 5.7730938781
2 0.2505978796 6.8191151853
3 0.2558062498 6.9608421471
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.936763631008816
@@ 1 2 -106.898323054109014
@@ 1 3 -106.893114683940937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3956 %
Double Excitation Contribution (+/-): 0.4893 % / 1.1152 %
||T1||/||T2|| : 7.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.896234 |
| 1 1 | 2 2 | 14 | | -0.351189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035670 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.034806 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027047 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.031894 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025724 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027047 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.031894 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5780 %
Double Excitation Contribution (+/-): 0.5478 % / 0.8742 %
||T1||/||T2|| : 8.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.626846 |
| 2 2 | 2 1 | 26 | | 0.273473 |
| 3 3 | 1 1 | 30 | | 0.626846 |
| 3 3 | 2 1 | 31 | | 0.273473 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.024611 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.026454 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3439 % / 1.1641 %
||T1||/||T2|| : 8.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.639917 |
| 2 2 | 2 1 | 26 | | -0.263959 |
| 3 3 | 1 1 | 30 | | 0.639917 |
| 3 3 | 2 1 | 31 | | 0.263959 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025705 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.031042 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025121 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025121 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.025705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1989227868 5.4129643806
2 0.2762830621 7.5180445533
3 0.2850112573 7.7555508268
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.949998146926404
@@ 2 2 -106.872637871667948
@@ 2 3 -106.863909676448515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0481 %
Double Excitation Contribution : 4.9519 %
||T1||/||T2|| : 4.3811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.898716 |
| 1 2 | 2 1 | 12 | | -0.331249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.053934 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.052860 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.081554 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067032 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.063250 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.064260 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.051427 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2620 %
Double Excitation Contribution : 4.7380 %
||T1||/||T2|| : 4.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.892787 |
| 2 1 | 2 2 | 7 | | 0.369566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.048649 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.064946 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051303 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.062410 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074924 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068534 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3338 %
Double Excitation Contribution : 4.6662 %
||T1||/||T2|| : 4.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.296798 |
| 1 2 | 2 1 | 12 | | 0.853900 |
| 1 2 | 3 1 | 13 | | 0.324612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.053597 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.051946 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.050452 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.045216 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.077018 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065567 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.057683 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.050235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1966203215 5.3503111127
2 0.2737260954 7.4484659511
3 0.2799399732 7.6175541673
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.952300612225898
@@ 2 2 -106.875194838327729
@@ 2 3 -106.868980960526514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.4156 % / 1.2113 %
||T1||/||T2|| : 7.7761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.900841 |
| 1 2 | 2 1 | 12 | | -0.362155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.040183 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.033503 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.031338 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.026977 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.032429 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.025859 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.027028 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.025656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.4009 % / 1.1381 %
||T1||/||T2|| : 7.9987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.888771 |
| 2 1 | 2 2 | 7 | | 0.389080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031392 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025299 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.026249 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031266 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036515 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034289 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4744 %
Double Excitation Contribution (+/-): 0.3845 % / 1.1411 %
||T1||/||T2|| : 8.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.327571 |
| 1 2 | 2 1 | 12 | | 0.837659 |
| 1 2 | 3 1 | 13 | | 0.338231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.026695 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025603 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.035034 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031588 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.028665 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024703
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1989227868 5.4129643806
2 0.2762830621 7.5180445533
3 0.2850112573 7.7555508268
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.949998146926404
@@ 3 2 -106.872637871667948
@@ 3 3 -106.863909676448515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0481 %
Double Excitation Contribution : 4.9519 %
||T1||/||T2|| : 4.3811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.898716 |
| 1 3 | 2 1 | 14 | | -0.331249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.064260 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.051427 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.053934 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.052860 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.081554 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067032 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.063250 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2620 %
Double Excitation Contribution : 4.7380 %
||T1||/||T2|| : 4.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.892787 |
| 3 1 | 2 2 | 7 | | 0.369566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.062410 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050611 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.048649 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.064946 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051303 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074924 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3338 %
Double Excitation Contribution : 4.6662 %
||T1||/||T2|| : 4.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.296798 |
| 1 3 | 2 1 | 14 | | 0.853900 |
| 1 3 | 3 1 | 15 | | 0.324612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.053597 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.051946 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.057683 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.050235 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.050452 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.045216 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.077018 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1966203215 5.3503111127
2 0.2737260954 7.4484659511
3 0.2799399732 7.6175541673
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.952300612225898
@@ 3 2 -106.875194838327729
@@ 3 3 -106.868980960526514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.4156 % / 1.2113 %
||T1||/||T2|| : 7.7761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.900841 |
| 1 3 | 2 1 | 14 | | -0.362155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.032429 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.025859 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.040183 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.033503 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.031338 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.027028 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.025656 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.026977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution (+/-): 0.4009 % / 1.1381 %
||T1||/||T2|| : 7.9987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.888771 |
| 3 1 | 2 2 | 7 | | 0.389080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031266 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025259 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031392 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025299 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036515 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034289 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.026249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4744 %
Double Excitation Contribution (+/-): 0.3845 % / 1.1411 %
||T1||/||T2|| : 8.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.327571 |
| 1 3 | 2 1 | 14 | | 0.837659 |
| 1 3 | 3 1 | 15 | | 0.338231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.026695 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025603 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.028665 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024800 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.035034 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024703
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2587504214 7.0409571314
2 0.2600131181 7.0753168559
3 0.3605751283 9.8117483541
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.890170512350537
@@ 4 2 -106.888907815670805
@@ 4 3 -106.788345805409378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9500 %
Double Excitation Contribution : 5.0500 %
||T1||/||T2|| : 4.3361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.634340 |
| 2 3 | 2 1 | 11 | | 0.250394 |
| 3 2 | 1 1 | 5 | | 0.634340 |
| 3 2 | 2 1 | 6 | | 0.250394 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057099 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.046946 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046469 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.046469 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.057099 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.046946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2246 %
Double Excitation Contribution : 4.7754 %
||T1||/||T2|| : 4.4655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.635642 |
| 2 3 | 2 1 | 11 | | -0.250006 |
| 3 2 | 1 1 | 5 | | 0.635643 |
| 3 2 | 2 1 | 6 | | 0.250006 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.056241 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.046770 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046242 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.046242 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.056241 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.046770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0981 %
Double Excitation Contribution : 4.9019 %
||T1||/||T2|| : 4.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.263828 |
| 2 3 | 2 1 | 11 | | 0.630399 |
| 3 2 | 1 1 | 5 | | -0.263817 |
| 3 2 | 2 1 | 6 | | 0.630373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.044330 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.057120 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.046190 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.046833 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.046835 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.044332 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.057123 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.046192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044281
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558014004 6.9607101877
2 0.2595094062 7.0616101576
3 0.3595217683 9.7830849703
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.893119533358103
@@ 4 2 -106.889411527581274
@@ 4 3 -106.789399165411638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4919 %
Double Excitation Contribution (+/-): 0.3439 % / 1.1642 %
||T1||/||T2|| : 8.0815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639912 |
| 2 3 | 2 1 | 11 | | 0.263965 |
| 3 2 | 1 1 | 5 | | 0.639913 |
| 3 2 | 2 1 | 6 | | 0.263965 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028183 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4135 %
Double Excitation Contribution (+/-): 0.3533 % / 1.2331 %
||T1||/||T2|| : 7.8762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.645657 |
| 2 3 | 2 1 | 11 | | 0.254911 |
| 3 2 | 1 1 | 5 | | -0.645657 |
| 3 2 | 2 1 | 6 | | -0.254911 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028921 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3728 %
Double Excitation Contribution (+/-): 0.4093 % / 1.2178 %
||T1||/||T2|| : 7.7754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.280070 |
| 2 3 | 2 1 | 11 | | 0.634501 |
| 3 2 | 1 1 | 5 | | -0.280072 |
| 3 2 | 2 1 | 6 | | 0.634507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028064 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025512
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1489209337585606
Iter. 1: Coupled cluster CC3 energy : -107.1533766977842390
Iter. 2: Coupled cluster CC3 energy : -107.1527777805106751
Iter. 3: Coupled cluster CC3 energy : -107.1529464765440878
Iter. 4: Coupled cluster CC3 energy : -107.1530183149290423
Iter. 5: Coupled cluster CC3 energy : -107.1530394648869446
Iter. 6: Coupled cluster CC3 energy : -107.1530382312226237
Iter. 7: Coupled cluster CC3 energy : -107.1530377022857579
Iter. 8: Coupled cluster CC3 energy : -107.1530377279194113
Iter. 9: Coupled cluster CC3 energy : -107.1530376629267209
Iter. 10: Coupled cluster CC3 energy : -107.1530377515026942
Iter. 11: Coupled cluster CC3 energy : -107.1530377639454485
Iter. 12: Coupled cluster CC3 energy : -107.1530377475828715
Iter. 13: Coupled cluster CC3 energy : -107.1530377466467030
CC3 energy converged to within 0.10D-07 is -107.153037746647
Final 2-norm of the CC vector function: 1.78805072D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1489209338
Total CC3 energy: -107.1530377466
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.277798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2114182327 5.7529827580
2 0.2579761404 7.0198878747
3 0.2709470502 7.3728442847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.941619513981777
@@ 1 2 -106.895061606200798
@@ 1 3 -106.882090696403068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7559 %
Double Excitation Contribution : 10.2441 %
||T1||/||T2|| : 2.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876093 |
| 1 1 | 2 2 | 14 | | -0.312585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125761 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069066 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.091742 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.081354 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102779 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.091742 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.081354 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189479
Printed all double excitations greater than 0.064013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4505 %
Double Excitation Contribution : 8.5495 %
||T1||/||T2|| : 3.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.620807 |
| 2 2 | 2 1 | 26 | | 0.250219 |
| 3 3 | 1 1 | 30 | | -0.620807 |
| 3 3 | 2 1 | 31 | | -0.250219 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069579 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.069579 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.063488 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081384 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085510 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062475 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062475 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.063488 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081384 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191260
Printed all double excitations greater than 0.058479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7406 %
Double Excitation Contribution : 11.2594 %
||T1||/||T2|| : 2.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.634954 |
| 3 3 | 1 1 | 30 | | 0.634954 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069207 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.069207 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.068041 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080718 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084545 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.128847 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074501 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072557 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074501 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072557 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.068041 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080718 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.188404
Printed all double excitations greater than 0.067110
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= 0.270947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211467 5.754304
2 0.257998 7.020492
3 0.271007 7.374487
Converged root to diff. -0.000060 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.882030323850174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7998 %
Double Excitation Contribution : 10.2002 %
||T1||/||T2|| : 2.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876305 |
| 1 1 | 2 2 | 14 | | -0.312651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125498 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069093 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.091366 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.081090 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102570 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.091366 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.081090 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189526
Printed all double excitations greater than 0.063875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4743 %
Double Excitation Contribution : 8.5257 %
||T1||/||T2|| : 3.2756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.620878 |
| 2 2 | 2 1 | 26 | | 0.250275 |
| 3 3 | 1 1 | 30 | | -0.620878 |
| 3 3 | 2 1 | 31 | | -0.250275 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069436 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.069436 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.063330 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081216 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085410 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062364 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062364 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.063330 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081216 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191284
Printed all double excitations greater than 0.058398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7904 %
Double Excitation Contribution : 11.2096 %
||T1||/||T2|| : 2.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.635133 |
| 3 3 | 1 1 | 30 | | 0.635133 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069025 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.069025 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.067841 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080507 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084419 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.128362 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074253 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072415 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074253 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072415 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067841 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080507 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.188457
Printed all double excitations greater than 0.066961
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= 0.257998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211567 5.757039
2 0.258038 7.021579
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.894999473335332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8802 %
Double Excitation Contribution : 10.1198 %
||T1||/||T2|| : 2.9802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.876686 |
| 1 1 | 2 2 | 14 | | -0.312851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125020 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069152 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.090682 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.080591 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102177 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.090682 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.080591 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.189610
Printed all double excitations greater than 0.063623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5184 %
Double Excitation Contribution : 8.4816 %
||T1||/||T2|| : 3.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.621031 |
| 2 2 | 2 1 | 26 | | 0.250326 |
| 3 3 | 1 1 | 30 | | -0.621031 |
| 3 3 | 2 1 | 31 | | -0.250326 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.069168 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.069168 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.063039 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080908 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085224 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062164 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062164 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.063039 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.080908 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191331
Printed all double excitations greater than 0.058246
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211893 5.765896
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211892 5.765865
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.941146110315387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1523 %
Double Excitation Contribution : 9.8477 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.877740 |
| 1 1 | 2 2 | 14 | | -0.314068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.123346 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069305 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088319 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078883 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.100810 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088319 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078883 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.100810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.189897
Printed all double excitations greater than 0.062762
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.255806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089391176 5.6855226065
2 0.2518850249 6.8541401896
3 0.2562356655 6.9725271421
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944098629009929
@@ 1 2 -106.901152721735883
@@ 1 3 -106.896802081150298
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 : 96.0587 %
Double Excitation Contribution (+/-): 1.5021 % / 2.4392 %
||T1||/||T2|| : 4.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893582 |
| 1 1 | 2 2 | 14 | | -0.335546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056950 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044662 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045469 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040394 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047362 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051862 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044662 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045469 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040394 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047362 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1067 %
Double Excitation Contribution (+/-): 1.4047 % / 1.4886 %
||T1||/||T2|| : 5.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.624575 |
| 2 2 | 2 1 | 26 | | 0.273059 |
| 3 3 | 1 1 | 30 | | 0.624575 |
| 3 3 | 2 1 | 31 | | 0.273059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034949 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.056018 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035333 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035333 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9525 %
Double Excitation Contribution (+/-): 0.7330 % / 2.3145 %
||T1||/||T2|| : 5.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.634386 |
| 2 2 | 2 1 | 26 | | -0.264017 |
| 3 3 | 1 1 | 30 | | 0.634386 |
| 3 3 | 2 1 | 31 | | 0.264017 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035265 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.035265 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036374 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.060103 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037971 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037595 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037971 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037595 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034914
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= 0.256236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208943 5.685637
2 0.251888 6.854235
3 0.256239 6.972621
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.896798636953463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0587 %
Double Excitation Contribution (+/-): 1.5021 % / 2.4392 %
||T1||/||T2|| : 4.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893582 |
| 1 1 | 2 2 | 14 | | -0.335546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056950 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044662 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045469 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040394 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047362 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051862 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044662 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045469 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040394 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047362 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1067 %
Double Excitation Contribution (+/-): 1.4047 % / 1.4886 %
||T1||/||T2|| : 5.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.624575 |
| 2 2 | 2 1 | 26 | | 0.273059 |
| 3 3 | 1 1 | 30 | | 0.624575 |
| 3 3 | 2 1 | 31 | | 0.273059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034949 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.056018 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035333 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035333 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9525 %
Double Excitation Contribution (+/-): 0.7330 % / 2.3145 %
||T1||/||T2|| : 5.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.634386 |
| 2 2 | 2 1 | 26 | | -0.264017 |
| 3 3 | 1 1 | 30 | | 0.634386 |
| 3 3 | 2 1 | 31 | | 0.264017 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035265 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.035265 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036374 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.060103 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037971 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037595 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037971 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037595 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034914
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= 0.251888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208971 5.686387
2 0.251896 6.854446
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.901141484657501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0692 %
Double Excitation Contribution (+/-): 1.4977 % / 2.4331 %
||T1||/||T2|| : 4.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893638 |
| 1 1 | 2 2 | 14 | | -0.335544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056868 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044563 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045369 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040323 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047304 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051802 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044563 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045369 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040323 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047304 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1122 %
Double Excitation Contribution (+/-): 1.4016 % / 1.4863 %
||T1||/||T2|| : 5.7990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.624600 |
| 2 2 | 2 1 | 26 | | 0.273047 |
| 3 3 | 1 1 | 30 | | 0.624600 |
| 3 3 | 2 1 | 31 | | 0.273047 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034916 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.055918 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035282 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035282 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209197 5.692535
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209199 5.692593
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 -106.943838785070028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1839 %
Double Excitation Contribution (+/-): 1.4431 % / 2.3730 %
||T1||/||T2|| : 5.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893911 |
| 1 1 | 2 2 | 14 | | -0.336228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.056139 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.043346 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044301 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.039543 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046601 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051149 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.043346 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044301 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.039543 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046601 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039070
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.285011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1954072308 5.3173012349
2 0.2745469884 7.4708035844
3 0.2852827013 7.7629371945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.957630515838247
@@ 2 2 -106.878490758270772
@@ 2 3 -106.867755045310048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7258 %
Double Excitation Contribution : 10.2742 %
||T1||/||T2|| : 2.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874500 |
| 1 2 | 2 1 | 12 | | -0.315206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.096375 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.088265 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116998 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065860 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.091030 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.107069 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081482 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189447
Printed all double excitations greater than 0.064107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6964 %
Double Excitation Contribution : 9.3036 %
||T1||/||T2|| : 3.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868617 |
| 2 1 | 2 2 | 7 | | 0.367132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088628 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.076072 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097779 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084926 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073952 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095796 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.111600 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190469
Printed all double excitations greater than 0.061004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9818 %
Double Excitation Contribution : 9.0182 %
||T1||/||T2|| : 3.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.278444 |
| 1 2 | 2 1 | 12 | | 0.837718 |
| 1 2 | 3 1 | 13 | | 0.314011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.087395 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.086914 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.075110 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105975 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064932 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.078073 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.066747 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
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= 0.285283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195406 5.317260
2 0.274546 7.470780
3 0.285282 7.762922
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.867755600748879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7258 %
Double Excitation Contribution : 10.2742 %
||T1||/||T2|| : 2.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874501 |
| 1 2 | 2 1 | 12 | | -0.315204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.096375 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.088265 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116998 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065860 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.091030 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.107070 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081482 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189447
Printed all double excitations greater than 0.064107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6964 %
Double Excitation Contribution : 9.3036 %
||T1||/||T2|| : 3.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868617 |
| 2 1 | 2 2 | 7 | | 0.367132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088628 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.076072 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097779 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084926 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073952 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095796 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.111600 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190469
Printed all double excitations greater than 0.061004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9818 %
Double Excitation Contribution : 9.0182 %
||T1||/||T2|| : 3.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.278442 |
| 1 2 | 2 1 | 12 | | 0.837719 |
| 1 2 | 3 1 | 13 | | 0.314011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.087395 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.086914 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.075110 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105975 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064932 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.078073 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.066747 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
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= 0.274546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195469 5.318970
2 0.274587 7.471891
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.878450801911086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7847 %
Double Excitation Contribution : 10.2153 %
||T1||/||T2|| : 2.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.874795 |
| 1 2 | 2 1 | 12 | | -0.315303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.095949 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.087947 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116729 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065900 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.090511 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.106685 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081104 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189510
Printed all double excitations greater than 0.063923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7429 %
Double Excitation Contribution : 9.2571 %
||T1||/||T2|| : 3.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.868857 |
| 2 1 | 2 2 | 7 | | 0.367193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088239 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075771 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097538 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084494 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073634 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095550 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.111311 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190518
Printed all double excitations greater than 0.060851
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195912 5.331038
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195910 5.330990
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.957127470079499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1913 %
Double Excitation Contribution : 9.8087 %
||T1||/||T2|| : 3.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.876629 |
| 1 2 | 2 1 | 12 | | -0.316506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.092967 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085751 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114868 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066133 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.086821 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.103985 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.078397 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.189938
Printed all double excitations greater than 0.062638
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1941483786 5.2830461228
2 0.2729668021 7.4278045275
3 0.2807977757 7.6408961592
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.958889368085849
@@ 2 2 -106.880070944583508
@@ 2 3 -106.872239970970412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2216 %
Double Excitation Contribution (+/-): 1.1325 % / 2.6459 %
||T1||/||T2|| : 5.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.895924 |
| 1 2 | 2 1 | 12 | | -0.345466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.048120 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044054 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059081 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043975 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046522 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054339 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041712 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047006 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052266 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6677 %
Double Excitation Contribution (+/-): 0.9969 % / 2.3354 %
||T1||/||T2|| : 5.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884274 |
| 2 1 | 2 2 | 7 | | 0.389773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041175 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036640 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040770 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048622 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.041015 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042995 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037481 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043962 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048663 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution (+/-): 0.9711 % / 2.2797 %
||T1||/||T2|| : 5.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.306293 |
| 1 2 | 2 1 | 12 | | 0.840182 |
| 1 2 | 3 1 | 13 | | 0.332549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.044093 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.040559 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.036786 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049829 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.039222 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036777 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044038 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.038589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
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= 0.280798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194156 5.283266
2 0.272974 7.428007
3 0.280805 7.641101
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.872232448094266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2216 %
Double Excitation Contribution (+/-): 1.1325 % / 2.6459 %
||T1||/||T2|| : 5.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.895923 |
| 1 2 | 2 1 | 12 | | -0.345469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.048120 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044054 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059081 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043975 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046522 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054339 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041712 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047006 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052266 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6677 %
Double Excitation Contribution (+/-): 0.9969 % / 2.3354 %
||T1||/||T2|| : 5.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884274 |
| 2 1 | 2 2 | 7 | | 0.389773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041175 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036640 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040770 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048622 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.041015 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042995 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037481 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043962 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048663 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution (+/-): 0.9711 % / 2.2797 %
||T1||/||T2|| : 5.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.306298 |
| 1 2 | 2 1 | 12 | | 0.840180 |
| 1 2 | 3 1 | 13 | | 0.332550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.044093 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.040558 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.036786 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049829 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.039221 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036777 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044038 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.038589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
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= 0.272974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194184 5.284024
2 0.272992 7.428486
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.880045888419545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2389 %
Double Excitation Contribution (+/-): 1.1264 % / 2.6347 %
||T1||/||T2|| : 5.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896001 |
| 1 2 | 2 1 | 12 | | -0.345507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.047961 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043932 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058985 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043774 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046340 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054201 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041578 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046896 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052159 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6810 %
Double Excitation Contribution (+/-): 0.9922 % / 2.3267 %
||T1||/||T2|| : 5.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.884386 |
| 2 1 | 2 2 | 7 | | 0.389676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041024 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036530 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040680 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048543 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.040854 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042847 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037366 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043874 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048576 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036436
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194569 5.294478
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194572 5.294571
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.958465831698945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4181 %
Double Excitation Contribution (+/-): 1.0625 % / 2.5194 %
||T1||/||T2|| : 5.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.896509 |
| 1 2 | 2 1 | 12 | | -0.346603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046287 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042663 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057945 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041643 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044455 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.052727 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040187 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045663 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051009 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.046322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037852
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.285011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1954072308 5.3173012349
2 0.2745469884 7.4708035844
3 0.2852827013 7.7629371945
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.957630515838247
@@ 3 2 -106.878490758270772
@@ 3 3 -106.867755045310034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7258 %
Double Excitation Contribution : 10.2742 %
||T1||/||T2|| : 2.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874500 |
| 1 3 | 2 1 | 14 | | -0.315206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.091030 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081482 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102150 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.096375 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.088265 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116998 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065860 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.107069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189447
Printed all double excitations greater than 0.064107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6964 %
Double Excitation Contribution : 9.3036 %
||T1||/||T2|| : 3.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868617 |
| 3 1 | 2 2 | 7 | | 0.367132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084926 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073952 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095796 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088628 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.076072 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097779 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.111600 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190469
Printed all double excitations greater than 0.061004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9818 %
Double Excitation Contribution : 9.0182 %
||T1||/||T2|| : 3.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.278444 |
| 1 3 | 2 1 | 14 | | 0.837718 |
| 1 3 | 3 1 | 15 | | 0.314011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.087395 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.078073 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.066747 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087351 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.086914 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.075110 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105975 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
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= 0.285283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195406 5.317260
2 0.274546 7.470780
3 0.285282 7.762922
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.867755600748865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7258 %
Double Excitation Contribution : 10.2742 %
||T1||/||T2|| : 2.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874501 |
| 1 3 | 2 1 | 14 | | -0.315204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.091030 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081482 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102150 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.096375 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.088265 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116998 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065860 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.107070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189447
Printed all double excitations greater than 0.064107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6964 %
Double Excitation Contribution : 9.3036 %
||T1||/||T2|| : 3.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868617 |
| 3 1 | 2 2 | 7 | | 0.367132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084926 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073952 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095796 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088628 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.076072 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097779 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.111600 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.190469
Printed all double excitations greater than 0.061004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9818 %
Double Excitation Contribution : 9.0182 %
||T1||/||T2|| : 3.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.278442 |
| 1 3 | 2 1 | 14 | | 0.837719 |
| 1 3 | 3 1 | 15 | | 0.314011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.087395 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.078073 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.066747 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087351 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.086914 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.075110 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105975 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
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= 0.274546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195469 5.318970
2 0.274587 7.471891
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.878450801911086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7847 %
Double Excitation Contribution : 10.2153 %
||T1||/||T2|| : 2.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.874795 |
| 1 3 | 2 1 | 14 | | -0.315303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.090511 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081104 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101855 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.095949 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.087947 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116729 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065900 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.106685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189510
Printed all double excitations greater than 0.063923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7429 %
Double Excitation Contribution : 9.2571 %
||T1||/||T2|| : 3.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.868857 |
| 3 1 | 2 2 | 7 | | 0.367193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084494 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073634 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095550 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088239 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075771 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097538 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.111311 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190518
Printed all double excitations greater than 0.060851
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195912 5.331038
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195910 5.330990
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.957127470079499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1913 %
Double Excitation Contribution : 9.8087 %
||T1||/||T2|| : 3.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.876629 |
| 1 3 | 2 1 | 14 | | -0.316506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.086821 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.078397 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099691 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.092967 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085751 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114868 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066133 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.103985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.189938
Printed all double excitations greater than 0.062638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1941483786 5.2830461228
2 0.2729668021 7.4278045275
3 0.2807977757 7.6408961592
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.958889368085849
@@ 3 2 -106.880070944583508
@@ 3 3 -106.872239970970412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2216 %
Double Excitation Contribution (+/-): 1.1325 % / 2.6459 %
||T1||/||T2|| : 5.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.895924 |
| 1 3 | 2 1 | 14 | | -0.345466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046522 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041712 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052266 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.048120 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044054 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059081 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054339 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047926 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043975 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6677 %
Double Excitation Contribution (+/-): 0.9969 % / 2.3354 %
||T1||/||T2|| : 5.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884274 |
| 3 1 | 2 2 | 7 | | 0.389773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042995 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037481 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048663 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041175 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036640 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040770 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048622 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056222 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.041015 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution (+/-): 0.9711 % / 2.2797 %
||T1||/||T2|| : 5.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.306293 |
| 1 3 | 2 1 | 14 | | 0.840182 |
| 1 3 | 3 1 | 15 | | 0.332549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.044093 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.039222 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044038 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.040559 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.036786 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049829 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.038589 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
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= 0.280798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194156 5.283266
2 0.272974 7.428007
3 0.280805 7.641101
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.872232448094266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2216 %
Double Excitation Contribution (+/-): 1.1325 % / 2.6459 %
||T1||/||T2|| : 5.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.895923 |
| 1 3 | 2 1 | 14 | | -0.345469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046522 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041712 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052266 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.048120 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044054 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059081 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054339 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047926 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043975 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6677 %
Double Excitation Contribution (+/-): 0.9969 % / 2.3354 %
||T1||/||T2|| : 5.3861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884274 |
| 3 1 | 2 2 | 7 | | 0.389773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042995 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037481 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048663 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041175 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036640 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040770 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048622 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056222 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.041015 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution (+/-): 0.9711 % / 2.2797 %
||T1||/||T2|| : 5.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.306298 |
| 1 3 | 2 1 | 14 | | 0.840180 |
| 1 3 | 3 1 | 15 | | 0.332550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.044093 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.039221 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044038 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.040558 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.036786 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049829 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.038589 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
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= 0.272974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194184 5.284024
2 0.272992 7.428486
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.880045888419545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2389 %
Double Excitation Contribution (+/-): 1.1264 % / 2.6347 %
||T1||/||T2|| : 5.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896001 |
| 1 3 | 2 1 | 14 | | -0.345507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046340 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041578 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052159 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.047961 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043932 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058985 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054201 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047784 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043774 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6810 %
Double Excitation Contribution (+/-): 0.9922 % / 2.3267 %
||T1||/||T2|| : 5.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.884386 |
| 3 1 | 2 2 | 7 | | 0.389676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042847 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037366 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048576 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041024 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036530 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040680 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048543 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056122 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.040854 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036436
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194569 5.294478
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194572 5.294571
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.958465831698945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4181 %
Double Excitation Contribution (+/-): 1.0625 % / 2.5194 %
||T1||/||T2|| : 5.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.896509 |
| 1 3 | 2 1 | 14 | | -0.346603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044455 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040187 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051009 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046287 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042663 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057945 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.052727 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.046322 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041643 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037852
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.360575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2576853554 7.0119752117
2 0.2592271067 7.0539283974
3 0.3585297521 9.7560908353
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.895352391224279
@@ 4 2 -106.893810639969331
@@ 4 3 -106.794507994537696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2344 %
Double Excitation Contribution : 9.7656 %
||T1||/||T2|| : 3.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.616574 |
| 2 3 | 2 1 | 11 | | 0.248802 |
| 3 2 | 1 1 | 5 | | 0.616574 |
| 3 2 | 2 1 | 6 | | 0.248802 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066170 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079643 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.064243 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071096 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064243 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070238 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.071096 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070238 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.066170 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189984
Printed all double excitations greater than 0.062500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4388 %
Double Excitation Contribution : 9.5612 %
||T1||/||T2|| : 3.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.618069 |
| 2 3 | 2 1 | 11 | | -0.247544 |
| 3 2 | 1 1 | 5 | | 0.618069 |
| 3 2 | 2 1 | 6 | | 0.247544 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064361 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079151 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.064361 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071128 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064361 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070383 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.071128 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070383 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.064361 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3078 %
Double Excitation Contribution : 9.6922 %
||T1||/||T2|| : 3.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.257776 |
| 2 3 | 2 1 | 11 | | 0.614221 |
| 3 2 | 1 1 | 5 | | -0.257765 |
| 3 2 | 2 1 | 6 | | 0.614196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.071372 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078913 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069824 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069827 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.071375 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.190061
Printed all double excitations greater than 0.062265
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= 0.358530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257695 7.012228
2 0.259239 7.054252
3 0.358543 9.756456
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.794494560144031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2437 %
Double Excitation Contribution : 9.7563 %
||T1||/||T2|| : 3.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.616610 |
| 2 3 | 2 1 | 11 | | 0.248809 |
| 3 2 | 1 1 | 5 | | 0.616610 |
| 3 2 | 2 1 | 6 | | 0.248809 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066118 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079609 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.064189 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071052 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064189 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070206 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.071052 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070206 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.066118 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189993
Printed all double excitations greater than 0.062470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4484 %
Double Excitation Contribution : 9.5516 %
||T1||/||T2|| : 3.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.618110 |
| 2 3 | 2 1 | 11 | | -0.247550 |
| 3 2 | 1 1 | 5 | | 0.618110 |
| 3 2 | 2 1 | 6 | | 0.247550 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064308 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079118 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.064309 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.071081 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.064308 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070353 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.071081 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070353 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.064309 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.190209
Printed all double excitations greater than 0.061811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3175 %
Double Excitation Contribution : 9.6825 %
||T1||/||T2|| : 3.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.257798 |
| 2 3 | 2 1 | 11 | | 0.614251 |
| 3 2 | 1 1 | 5 | | -0.257788 |
| 3 2 | 2 1 | 6 | | 0.614227 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.071331 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078887 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069795 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069797 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.071334 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.190071
Printed all double excitations greater than 0.062233
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= 0.259239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258039 7.021600
2 0.259559 7.062948
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= 0.259559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258038 7.021572
2 0.259558 7.062921
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.893480169424606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6690 %
Double Excitation Contribution : 9.3310 %
||T1||/||T2|| : 3.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618166 |
| 2 3 | 2 1 | 11 | | 0.249115 |
| 3 2 | 1 1 | 5 | | 0.618166 |
| 3 2 | 2 1 | 6 | | 0.249115 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063902 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078154 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061671 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.068875 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061671 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068594 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.068875 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068594 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.063902 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190441
Printed all double excitations greater than 0.061093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8884 %
Double Excitation Contribution : 9.1116 %
||T1||/||T2|| : 3.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.619700 |
| 2 3 | 2 1 | 11 | | -0.247888 |
| 3 2 | 1 1 | 5 | | 0.619700 |
| 3 2 | 2 1 | 6 | | 0.247888 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061712 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077650 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.061712 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.068924 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061712 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068721 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.068924 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068721 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.061712 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060371
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258040 7.021638
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.894997295766444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6735 %
Double Excitation Contribution : 9.3265 %
||T1||/||T2|| : 3.1180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.618171 |
| 2 3 | 2 1 | 11 | | 0.249137 |
| 3 2 | 1 1 | 5 | | 0.618171 |
| 3 2 | 2 1 | 6 | | 0.249137 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063856 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078138 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061637 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.068849 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061637 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068578 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.068849 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068578 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.063856 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190445
Printed all double excitations greater than 0.061079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.359522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559686881 6.9652623165
2 0.2589623277 7.0467233962
3 0.3578921649 9.7387412045
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897069058588954
@@ 4 2 -106.894075418902361
@@ 4 3 -106.795145581760181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7758 %
Double Excitation Contribution (+/-): 0.7791 % / 2.4451 %
||T1||/||T2|| : 5.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.633954 |
| 2 3 | 2 1 | 11 | | 0.263541 |
| 3 2 | 1 1 | 5 | | 0.633954 |
| 3 2 | 2 1 | 6 | | 0.263541 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040472 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.036456 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036456 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6619 %
Double Excitation Contribution (+/-): 0.8106 % / 2.5275 %
||T1||/||T2|| : 5.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.638728 |
| 2 3 | 2 1 | 11 | | 0.256072 |
| 3 2 | 1 1 | 5 | | -0.638728 |
| 3 2 | 2 1 | 6 | | -0.256072 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041261 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.036863 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036863 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3739 %
Double Excitation Contribution (+/-): 1.0928 % / 2.5333 %
||T1||/||T2|| : 5.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.273600 |
| 2 3 | 2 1 | 11 | | 0.629957 |
| 3 2 | 1 1 | 5 | | -0.273602 |
| 3 2 | 2 1 | 6 | | 0.629962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039899 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.040529 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.040528 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038085
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= 0.357892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255955 6.964876
2 0.258962 7.046723
3 0.357878 9.738345
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.795160159415829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7758 %
Double Excitation Contribution (+/-): 0.7792 % / 2.4451 %
||T1||/||T2|| : 5.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.633958 |
| 2 3 | 2 1 | 11 | | 0.263532 |
| 3 2 | 1 1 | 5 | | 0.633958 |
| 3 2 | 2 1 | 6 | | 0.263532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040473 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.036457 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036457 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6646 %
Double Excitation Contribution (+/-): 0.8099 % / 2.5256 %
||T1||/||T2|| : 5.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.638741 |
| 2 3 | 2 1 | 11 | | 0.256075 |
| 3 2 | 1 1 | 5 | | -0.638741 |
| 3 2 | 2 1 | 6 | | -0.256075 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041245 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.036841 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.036841 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3739 %
Double Excitation Contribution (+/-): 1.0928 % / 2.5333 %
||T1||/||T2|| : 5.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.273587 |
| 2 3 | 2 1 | 11 | | 0.629962 |
| 3 2 | 1 1 | 5 | | -0.273589 |
| 3 2 | 2 1 | 6 | | 0.629967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039899 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.040528 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.040528 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038085
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= 0.258962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256233 6.972448
2 0.259276 7.055261
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= 0.259276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256235 6.972517
2 0.259279 7.055329
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.893759150703332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9475 %
Double Excitation Contribution (+/-): 0.7344 % / 2.3181 %
||T1||/||T2|| : 5.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.634522 |
| 2 3 | 2 1 | 11 | | 0.263673 |
| 3 2 | 1 1 | 5 | | 0.634522 |
| 3 2 | 2 1 | 6 | | 0.263673 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039640 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.035310 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.035310 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196924
Printed all double excitations greater than 0.034943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8348 %
Double Excitation Contribution (+/-): 0.7634 % / 2.4018 %
||T1||/||T2|| : 5.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639342 |
| 2 3 | 2 1 | 11 | | 0.256149 |
| 3 2 | 1 1 | 5 | | -0.639342 |
| 3 2 | 2 1 | 6 | | -0.256149 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040420 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.035682 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.035682 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035582
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256236 6.972545
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.896801439861591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9513 %
Double Excitation Contribution (+/-): 0.7333 % / 2.3153 %
||T1||/||T2|| : 5.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.634535 |
| 2 3 | 2 1 | 11 | | 0.263678 |
| 3 2 | 1 1 | 5 | | 0.634535 |
| 3 2 | 2 1 | 6 | | 0.263678 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039613 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.035281 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.035281 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034921
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9381999201
Total MP2 energy: -107.1493018296
Total CC2 energy: -107.1544713455
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1753064 | 4.77033 | 38475.314 | 91.30 |
| ^1A1 | 2 | 0.2269043 | 6.17438 | 49799.733 | 92.23 |
| ^1A1 | 3 | 0.2318151 | 6.30801 | 50877.531 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1739481 | 4.73337 | 38177.196 | 96.62 |
| ^3A1 | 2 | 0.2227081 | 6.06020 | 48878.776 | 97.28 |
| ^3A1 | 3 | 0.2261732 | 6.15449 | 49639.277 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611100 | 4.38403 | 35359.551 | 90.98 |
| ^1B1 | 2 | 0.2419159 | 6.58287 | 53094.406 | 91.62 |
| ^1B1 | 3 | 0.2527869 | 6.87868 | 55480.322 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1608517 | 4.37700 | 35302.859 | 96.71 |
| ^3B1 | 2 | 0.2409843 | 6.55752 | 52889.937 | 96.94 |
| ^3B1 | 3 | 0.2489937 | 6.77546 | 54647.798 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611100 | 4.38403 | 35359.551 | 90.98 |
| ^1B2 | 2 | 0.2419159 | 6.58287 | 53094.406 | 91.62 |
| ^1B2 | 3 | 0.2527869 | 6.87868 | 55480.322 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1608517 | 4.37700 | 35302.859 | 96.71 |
| ^3B2 | 2 | 0.2409843 | 6.55752 | 52889.937 | 96.94 |
| ^3B2 | 3 | 0.2489937 | 6.77546 | 54647.798 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2269051 | 6.17440 | 49799.904 | 91.26 |
| ^1A2 | 2 | 0.2285750 | 6.21984 | 50166.408 | 91.69 |
| ^1A2 | 3 | 0.3245061 | 8.83026 | 71220.849 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2261734 | 6.15449 | 49639.323 | 97.11 |
| ^3A2 | 2 | 0.2280547 | 6.20568 | 50052.221 | 96.95 |
| ^3A2 | 3 | 0.3242142 | 8.82232 | 71156.785 | 96.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9791649133
2 ^1A1 -106.9275670630
3 ^1A1 -106.9226562576
1 ^3A1 -106.9805232401
2 ^3A1 -106.9317632528
3 ^3A1 -106.9282981553
1 ^1B1 -106.9933613750
2 ^1B1 -106.9125554283
3 ^1B1 -106.9016843966
1 ^3B1 -106.9936196836
2 ^3B1 -106.9134870586
3 ^3B1 -106.9054776565
1 ^1B2 -106.9933613750
2 ^1B2 -106.9125554283
3 ^1B2 -106.9016843966
1 ^3B2 -106.9936196836
2 ^3B2 -106.9134870586
3 ^3B2 -106.9054776565
1 ^1A2 -106.9275662844
2 ^1A2 -106.9258963716
3 ^1A2 -106.8299652771
1 ^3A2 -106.9282979477
2 ^3A2 -106.9264166427
3 ^3A2 -106.8302571751
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1544713455
Total CCSD energy: -107.1489209338
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2164192 | 5.88907 | 47498.521 | 95.31 |
| ^1A1 | 2 | 0.2587508 | 7.04097 | 56789.229 | 95.30 |
| ^1A1 | 3 | 0.2777977 | 7.55926 | 60969.546 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2121573 | 5.77309 | 46563.145 | 98.40 |
| ^3A1 | 2 | 0.2505979 | 6.81912 | 54999.877 | 98.58 |
| ^3A1 | 3 | 0.2558062 | 6.96084 | 56142.982 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1989228 | 5.41296 | 43658.505 | 95.05 |
| ^1B1 | 2 | 0.2762831 | 7.51804 | 60637.123 | 95.26 |
| ^1B1 | 3 | 0.2850113 | 7.75555 | 62552.740 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1966203 | 5.35031 | 43153.172 | 98.37 |
| ^3B1 | 2 | 0.2737261 | 7.44847 | 60075.933 | 98.46 |
| ^3B1 | 3 | 0.2799400 | 7.61755 | 61439.722 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1989228 | 5.41296 | 43658.505 | 95.05 |
| ^1B2 | 2 | 0.2762831 | 7.51804 | 60637.123 | 95.26 |
| ^1B2 | 3 | 0.2850113 | 7.75555 | 62552.740 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1966203 | 5.35031 | 43153.172 | 98.37 |
| ^3B2 | 2 | 0.2737261 | 7.44847 | 60075.933 | 98.46 |
| ^3B2 | 3 | 0.2799400 | 7.61755 | 61439.722 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2587504 | 7.04096 | 56789.153 | 94.95 |
| ^1A2 | 2 | 0.2600131 | 7.07532 | 57066.283 | 95.22 |
| ^1A2 | 3 | 0.3605751 | 9.81175 | 79137.093 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2558014 | 6.96071 | 56141.918 | 98.49 |
| ^3A2 | 2 | 0.2595094 | 7.06161 | 56955.731 | 98.41 |
| ^3A2 | 3 | 0.3595218 | 9.78308 | 78905.907 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9325017473
2 ^1A1 -106.8901701632
3 ^1A1 -106.8711232384
1 ^3A1 -106.9367636310
2 ^3A1 -106.8983230541
3 ^3A1 -106.8931146839
1 ^1B1 -106.9499981469
2 ^1B1 -106.8726378717
3 ^1B1 -106.8639096764
1 ^3B1 -106.9523006122
2 ^3B1 -106.8751948383
3 ^3B1 -106.8689809605
1 ^1B2 -106.9499981469
2 ^1B2 -106.8726378717
3 ^1B2 -106.8639096764
1 ^3B2 -106.9523006122
2 ^3B2 -106.8751948383
3 ^3B2 -106.8689809605
1 ^1A2 -106.8901705124
2 ^1A2 -106.8889078157
3 ^1A2 -106.7883458054
1 ^3A2 -106.8931195334
2 ^3A2 -106.8894115276
3 ^3A2 -106.7893991654
Total SCF energy: -106.9381999201
Total RSTAR energy: -107.1489209338
Total CC3 energy: -107.1530377466
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2118916 | 5.76586 | 46504.838 | 90.15 |
| ^1A1 | 2 | 0.2580383 | 7.02158 | 56632.854 | 91.52 |
| ^1A1 | 3 | 0.2710074 | 7.37449 | 59479.254 | 88.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2091990 | 5.69259 | 45913.865 | 96.18 |
| ^3A1 | 2 | 0.2518963 | 6.85445 | 55284.839 | 97.11 |
| ^3A1 | 3 | 0.2562391 | 6.97262 | 56237.984 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1959103 | 5.33099 | 42997.335 | 90.19 |
| ^1B1 | 2 | 0.2745869 | 7.47189 | 60264.868 | 90.74 |
| ^1B1 | 3 | 0.2852821 | 7.76292 | 62612.193 | 90.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1945719 | 5.29457 | 42703.599 | 96.42 |
| ^3B1 | 2 | 0.2729919 | 7.42849 | 59914.787 | 96.68 |
| ^3B1 | 3 | 0.2808053 | 7.64110 | 61629.639 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1959103 | 5.33099 | 42997.335 | 90.19 |
| ^1B2 | 2 | 0.2745869 | 7.47189 | 60264.868 | 90.74 |
| ^1B2 | 3 | 0.2852821 | 7.76292 | 62612.193 | 90.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1945719 | 5.29457 | 42703.599 | 96.42 |
| ^3B2 | 2 | 0.2729919 | 7.42849 | 59914.787 | 96.68 |
| ^3B2 | 3 | 0.2808053 | 7.64110 | 61629.639 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2580405 | 7.02164 | 56633.332 | 90.67 |
| ^1A2 | 2 | 0.2595576 | 7.06292 | 56966.303 | 90.89 |
| ^1A2 | 3 | 0.3585432 | 9.75646 | 78691.133 | 90.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2562363 | 6.97254 | 56237.368 | 96.95 |
| ^3A2 | 2 | 0.2592786 | 7.05533 | 56905.074 | 96.83 |
| ^3A2 | 3 | 0.3578776 | 9.73834 | 78545.051 | 96.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9411461103
2 ^1A1 -106.8949994733
3 ^1A1 -106.8820303239
1 ^3A1 -106.9438387851
2 ^3A1 -106.9011414847
3 ^3A1 -106.8967986370
1 ^1B1 -106.9571274701
2 ^1B1 -106.8784508019
3 ^1B1 -106.8677556007
1 ^3B1 -106.9584658317
2 ^3B1 -106.8800458884
3 ^3B1 -106.8722324481
1 ^1B2 -106.9571274701
2 ^1B2 -106.8784508019
3 ^1B2 -106.8677556007
1 ^3B2 -106.9584658317
2 ^3B2 -106.8800458884
3 ^3B2 -106.8722324481
1 ^1A2 -106.8949972958
2 ^1A2 -106.8934801694
3 ^1A2 -106.7944945601
1 ^3A2 -106.8968014399
2 ^3A2 -106.8937591507
3 ^3A2 -106.7951601594
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 588.396 97.405
Date and time (Linux) : Wed Oct 9 16:48:10 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 49 seconds
Total wall time used in DALTON: 1 minute 37 seconds
Date and time (Linux) : Wed Oct 9 16:48:10 2019
Host name : nazare078.cluster
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