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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 15:39:10 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 1.17402422 Isotope 1
5 : 0.00000000 0.00000000 -2.02597578 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0259757793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.986944 0.000000 1.000000 0.000000
IC 19.986944 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25285.46 MHz ( 0.843432 cm-1)
@ Nuclear repulsion energy : 14.062500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B 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 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B 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 0.43633909 1.10906327 3.69943686
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383310 -7.696494 -1.645536 -0.792599 -0.432654
-0.234507
Huckel EWMO eigenvalues for symmetry : 2
-0.744883 -0.295017
Huckel EWMO eigenvalues for symmetry : 3
-0.744883 -0.295017
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:10 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 14
@ 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 7 | 5 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 14 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 -123.943047469 1.23D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.991097
@ MULPOP B 0.60; F -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.014491367 6.24D-01 -7.14D-02 5 1 1 0
Virial theorem: -V/T = 2.012105
@ MULPOP B 0.39; F -0.39;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.030702983 1.09D-01 -1.62D-02 5 1 1 0
Virial theorem: -V/T = 2.003736
@ MULPOP B 0.46; F -0.46;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.032879364 4.75D-02 -2.18D-03 5 1 1 0
Virial theorem: -V/T = 2.003826
@ MULPOP B 0.46; F -0.46;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.033459558 1.81D-02 -5.80D-04 5 1 1 0
Virial theorem: -V/T = 2.003825
@ MULPOP B 0.46; F -0.46;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.033558165 2.39D-03 -9.86D-05 5 1 1 0
Virial theorem: -V/T = 2.003821
@ MULPOP B 0.46; F -0.46;
-----------------------------------------------------------------------------
@ 7 -124.033559530 3.03D-04 -1.36D-06 5 1 1 0
Virial theorem: -V/T = 2.003817
@ MULPOP B 0.46; F -0.46;
-----------------------------------------------------------------------------
@ 8 -124.033559546 3.05D-05 -1.60D-08 5 1 1 0
Virial theorem: -V/T = 2.003816
@ MULPOP B 0.46; F -0.46;
-----------------------------------------------------------------------------
@ 9 -124.033559546 6.67D-06 -1.39D-10 5 1 1 0
Virial theorem: -V/T = 2.003816
@ MULPOP B 0.46; F -0.46;
-----------------------------------------------------------------------------
@ 10 -124.033559546 1.26D-06 -3.72D-12 5 1 1 0
Virial theorem: -V/T = 2.003816
@ MULPOP B 0.46; F -0.46;
-----------------------------------------------------------------------------
@ 11 -124.033559546 4.68D-07 -1.99D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.033559546211 4.68D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.26720996 -7.80288271 -1.51286742 -0.67884836 -0.45349385
0.17714722 0.41135240 0.47864694 0.85741746 1.05587868
1.60744391 1.64524822 2.27765269 4.03048820 4.22735203
8.10452062
2 B1 -0.59706792 0.04256793 0.44612047 0.90324879 1.59355331
4.07827393
3 B2 -0.59706792 0.04256793 0.44612047 0.90324879 1.59355331
4.07827393
4 A2 0.85741746 4.03048820
E(LUMO) : 0.04256793 au (symmetry 2)
- E(HOMO) : -0.45349385 au (symmetry 1)
------------------------------------------
gap : 0.49606178 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.033559546211
@ Nuclear repulsion: 14.062500000000
@ Electronic energy: -138.096059546211
@ Final gradient norm: 0.000000468220
Date and time (Linux) : Wed Oct 9 15:39:10 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 B :s -0.0000 0.9997 -0.0052 -0.0161 -0.0112 -0.0040 -0.6090
2 B :s 0.0000 0.0000 0.0836 -0.6503 -0.8365 0.2932 -2.6530
3 B :s 0.0005 0.0029 -0.0220 0.1984 -0.0288 0.1499 3.6025
4 B :pz 0.0005 0.0038 0.0705 -0.1893 0.4410 0.5570 0.4979
5 B :pz 0.0002 -0.0024 -0.0203 0.1028 -0.0806 0.6311 -0.4391
6 B :dxx -0.0001 -0.0010 -0.0047 0.0020 -0.0050 0.0175 -0.1721
7 B :dyy -0.0001 -0.0010 -0.0047 0.0020 -0.0050 0.0175 -0.1721
8 B :dzz 0.0002 -0.0002 0.0092 -0.0193 0.0252 -0.0183 -0.1956
9 F :s 1.0005 0.0002 -0.0066 0.0041 -0.0017 0.0229 0.0002
10 F :s 0.0031 0.0008 0.9490 0.1810 0.0301 -0.1894 -0.0649
11 F :s -0.0016 -0.0015 0.0187 0.0363 0.0218 -0.4603 -0.1297
12 F :pz -0.0009 -0.0007 -0.0398 0.7300 -0.4347 0.3487 -0.0298
13 F :pz 0.0011 0.0014 -0.0018 0.0188 -0.0340 0.1433 0.0108
14 F :dxx -0.0005 0.0001 -0.0021 0.0021 -0.0014 0.0105 0.0019
15 F :dyy -0.0005 0.0001 -0.0021 0.0021 -0.0014 0.0105 0.0019
16 F :dzz -0.0006 -0.0000 0.0013 -0.0091 0.0019 0.0114 -0.0014
Orbital 8 9 10 11 12 13 14
1 B :s -0.2166 -0.0000 -0.0038 0.0174 -0.1927 0.0452 0.0000
2 B :s -1.0559 -0.0000 0.2643 -1.2803 -2.1428 0.1146 0.0000
3 B :s 1.2407 -0.0000 0.3312 -0.6235 0.1848 -0.6315 -0.0000
4 B :pz -1.5931 -0.0000 0.4577 0.5552 -0.1378 -0.7008 0.0000
5 B :pz 1.7987 0.0000 0.0689 -0.3726 0.2541 -0.2588 -0.0000
6 B :dxx -0.0597 -0.4999 -0.3944 0.5791 0.4573 0.1028 0.0154
7 B :dyy -0.0597 0.4999 -0.3944 0.5791 0.4573 0.1028 -0.0154
8 B :dzz 0.0320 0.0000 0.6435 0.6079 0.7214 -0.4220 -0.0000
9 F :s 0.0382 0.0000 -0.0330 -0.1043 0.1010 -0.6877 0.0000
10 F :s 0.1031 0.0000 -0.4098 -0.5156 0.3708 -2.7675 0.0000
11 F :s -0.4899 -0.0000 -0.2506 0.5473 -0.7334 4.3054 -0.0000
12 F :pz -0.3748 -0.0000 -0.0139 -0.9010 0.9415 0.4247 -0.0000
13 F :pz 0.0901 0.0000 0.6783 1.4418 -0.9026 -1.1334 0.0000
14 F :dxx 0.0186 -0.0051 -0.0114 -0.0332 0.0306 -0.1168 -0.5001
15 F :dyy 0.0186 0.0051 -0.0114 -0.0332 0.0306 -0.1168 0.5001
16 F :dzz 0.0001 -0.0000 -0.0021 -0.0140 0.0193 -0.1984 -0.0000
Orbital 15
1 B :s -0.0361
2 B :s -0.0747
3 B :s 0.1737
4 B :pz -0.4483
5 B :pz 0.1333
8 B :dzz -0.2782
9 F :s -0.1427
10 F :s -0.5857
11 F :s 0.8822
12 F :pz 0.1260
13 F :pz -0.4432
14 F :dxx -0.2928
15 F :dyy -0.2928
16 F :dzz 0.5902
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1142 -0.7314 1.6583 -0.0703 -0.0242 0.0504
2 B :px -0.0125 -0.3178 -1.8072 0.1108 -0.2187 0.0093
3 B :dxz -0.0355 0.0073 0.0317 0.9981 -0.3602 0.1548
4 F :px -0.9307 0.2217 0.0067 -0.3435 -1.3291 0.0591
5 F :px -0.0436 0.0705 0.0675 0.1026 1.7785 -0.1144
6 F :dxz 0.0096 0.0045 -0.0062 -0.0275 0.0286 1.0057
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1142 -0.7314 1.6583 -0.0703 -0.0242 0.0504
2 B :py -0.0125 -0.3178 -1.8072 0.1108 -0.2187 0.0093
3 B :dyz -0.0355 0.0073 0.0317 0.9981 -0.3602 0.1548
4 F :py -0.9307 0.2217 0.0067 -0.3435 -1.3291 0.0591
5 F :py -0.0436 0.0705 0.0675 0.1026 1.7785 -0.1144
6 F :dyz 0.0096 0.0045 -0.0062 -0.0275 0.0286 1.0057
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9997 -0.0309
2 F :dxy -0.0103 1.0002
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:39:10 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 -26.2672
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8029
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 : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.2951388054915185
Iter. 1: Coupled cluster CC2 energy : -124.2943524076207069
Iter. 2: Coupled cluster CC2 energy : -124.3013966197939766
Iter. 3: Coupled cluster CC2 energy : -124.3059757906452063
Iter. 4: Coupled cluster CC2 energy : -124.3070387359382494
Iter. 5: Coupled cluster CC2 energy : -124.3071616264733166
Iter. 6: Coupled cluster CC2 energy : -124.3071842653586430
Iter. 7: Coupled cluster CC2 energy : -124.3072278633078298
Iter. 8: Coupled cluster CC2 energy : -124.3072226547501913
Iter. 9: Coupled cluster CC2 energy : -124.3072212608844325
Iter. 10: Coupled cluster CC2 energy : -124.3072223195062378
Iter. 11: Coupled cluster CC2 energy : -124.3072220718845244
Iter. 12: Coupled cluster CC2 energy : -124.3072221725893911
Iter. 13: Coupled cluster CC2 energy : -124.3072221570562590
Iter. 14: Coupled cluster CC2 energy : -124.3072221565289084
CC2 energy converged to within 0.10D-07 is -124.307222156529
Final 2-norm of the CC vector function: 1.57664943D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0335595462
Total MP2 energy: -124.2951388055
Total CC2 energy: -124.3072221565
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2333318356 6.3492822271
2 0.2368966059 6.4462845623
3 0.3735009011 10.1634765235
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.073890320921848
@@ 1 2 -124.070325550587171
@@ 1 3 -123.933721255394175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4168 %
Double Excitation Contribution : 8.5832 %
||T1||/||T2|| : 3.2635
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 | 34 | | 0.667851 |
| 3 3 | 1 1 | 39 | | -0.667851 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.063090 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.072671 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.063090 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.072671 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.117226 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.117226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5451 %
Double Excitation Contribution : 11.4549 %
||T1||/||T2|| : 2.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.189476 |
| 2 2 | 1 1 | 34 | | 0.638358 |
| 3 3 | 1 1 | 39 | | 0.638358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.070452 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.070452 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.113673 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.191224 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.113673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.188197
Printed all double excitations greater than 0.067690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1273 %
Double Excitation Contribution : 4.8727 %
||T1||/||T2|| : 4.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.926577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.051510 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.075084 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.075084 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.063722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044148
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246744319 6.1137022873
2 0.2311454761 6.2897883583
3 0.2619280030 7.1274235246
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.082547724674868
@@ 1 2 -124.076076680439598
@@ 1 3 -124.045294153542642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7316 %
Double Excitation Contribution (+/-): 1.8376 % / 1.4308 %
||T1||/||T2|| : 5.4402
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 | 34 | | 0.685397 |
| 3 3 | 1 1 | 39 | | 0.685397 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039939 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.039939 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.090183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4683 %
Double Excitation Contribution (+/-): 1.0190 % / 2.5128 %
||T1||/||T2|| : 5.2263
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 | 34 | | -0.685945 |
| 3 3 | 1 1 | 39 | | 0.685945 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.039383 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.039383 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.100651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2451 %
Double Excitation Contribution (+/-): 0.2233 % / 0.5317 %
||T1||/||T2|| : 11.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.951317 |
| 1 1 | 3 3 | 25 | | -0.268063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.018555 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.023071 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.025938 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.023071 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017377
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2050926713 5.5808554767
2 0.3611474420 9.8273217998
3 0.3876307250 10.5479685900
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.102129485253769
@@ 2 2 -123.946074714561490
@@ 2 3 -123.919591431512202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8911 %
Double Excitation Contribution : 5.1089 %
||T1||/||T2|| : 4.3097
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 | | -0.259158 |
| 2 1 | 1 3 | 11 | | 0.922411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056421 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.077841 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074944 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.085691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194824
Printed all double excitations greater than 0.045206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2933 %
Double Excitation Contribution : 7.7067 %
||T1||/||T2|| : 3.4606
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 | 16 | | 0.902491 |
| 2 1 | 1 2 | 6 | | 0.267239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.067435 |
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.058821 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130140 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108238 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.090676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6235 %
Double Excitation Contribution : 7.3765 %
||T1||/||T2|| : 3.5435
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 | 16 | | -0.317886 |
| 2 1 | 1 2 | 6 | | 0.849593 |
| 2 1 | 1 3 | 11 | | 0.285986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056963 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.062799 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071065 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.079280 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.079467 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.085076 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.072622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192482
Printed all double excitations greater than 0.054320
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1087871349 2.9602485246
2 0.3198179336 8.7026886695
3 0.3447290241 9.3805539233
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.198435021640179
@@ 2 2 -123.987404222890746
@@ 2 3 -123.962493132421031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4789 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3963 %
||T1||/||T2|| : 13.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963644 |
| 2 1 | 2 3 | 12 | | -0.230861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.015774 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.017085 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021170 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.016842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2979 %
Double Excitation Contribution (+/-): 0.7170 % / 1.9851 %
||T1||/||T2|| : 6.0007
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 | 16 | | -0.276805 |
| 2 1 | 1 2 | 6 | | 0.917724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.040684 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046118 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047899 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049229 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.037123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5720 %
Double Excitation Contribution (+/-): 0.6030 % / 1.8250 %
||T1||/||T2|| : 6.3393
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 | 16 | | 0.933048 |
| 2 1 | 1 2 | 6 | | 0.243930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | (-) 657 | -0.032071 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.062350 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047904 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.054598 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2050926713 5.5808554767
2 0.3611474420 9.8273217998
3 0.3876307250 10.5479685900
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.102129485253769
@@ 3 2 -123.946074714561490
@@ 3 3 -123.919591431512217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8911 %
Double Excitation Contribution : 5.1089 %
||T1||/||T2|| : 4.3097
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 | | -0.259158 |
| 3 1 | 1 3 | 11 | | 0.922411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056421 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.077841 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085691 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.074944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194824
Printed all double excitations greater than 0.045206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2933 %
Double Excitation Contribution : 7.7067 %
||T1||/||T2|| : 3.4606
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 | 18 | | 0.902491 |
| 3 1 | 1 2 | 6 | | 0.267239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.067435 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108238 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130140 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.058821 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.090676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6235 %
Double Excitation Contribution : 7.3765 %
||T1||/||T2|| : 3.5435
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 | 18 | | -0.317886 |
| 3 1 | 1 2 | 6 | | 0.849593 |
| 3 1 | 1 3 | 11 | | 0.285986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056963 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.062799 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.079467 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.079280 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.072622 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.071065 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.085076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192482
Printed all double excitations greater than 0.054320
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1087871349 2.9602485246
2 0.3198179336 8.7026886695
3 0.3447290241 9.3805539233
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.198435021640179
@@ 3 2 -123.987404222890746
@@ 3 3 -123.962493132421031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4789 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3963 %
||T1||/||T2|| : 13.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963644 |
| 3 1 | 2 3 | 12 | | -0.230861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.015774 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016842 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021170 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.017085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2979 %
Double Excitation Contribution (+/-): 0.7170 % / 1.9851 %
||T1||/||T2|| : 6.0007
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 | 18 | | -0.276805 |
| 3 1 | 1 2 | 6 | | 0.917724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.040684 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049229 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.037123 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.047899 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5720 %
Double Excitation Contribution (+/-): 0.6030 % / 1.8250 %
||T1||/||T2|| : 6.3393
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 | 18 | | 0.933048 |
| 3 1 | 1 2 | 6 | | 0.243930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | (-) 743 | -0.032071 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.054598 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.062350 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.038462 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2333320758 6.3492887629
2 0.2353742727 6.4048597679
3 0.6372550101 17.3405909189
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.073890080736504
@@ 4 2 -124.071847883815593
@@ 4 3 -123.669967146451626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9074 %
Double Excitation Contribution : 11.0926 %
||T1||/||T2|| : 2.8311
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 | 12 | | 0.658621 |
| 3 2 | 1 1 | 7 | | 0.658621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119903 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.071670 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111325 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111325 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.071670 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.188581
Printed all double excitations greater than 0.066611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7293 %
Double Excitation Contribution : 10.2707 %
||T1||/||T2|| : 2.9557
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 | 12 | | 0.661640 |
| 3 2 | 1 1 | 7 | | -0.661640 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.106992 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.072050 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.106992 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.106992 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.072050 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189451
Printed all double excitations greater than 0.064096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5241 %
Double Excitation Contribution : 11.4759 %
||T1||/||T2|| : 2.7774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.655921 |
| 3 2 | 2 1 | 8 | | 0.655921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | -0.075355 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.108312 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.117032 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.108312 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | -0.075355 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.117032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.188174
Printed all double excitations greater than 0.067752
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311439209 6.2897460408
2 0.2344579055 6.3799241484
3 0.6387240998 17.3805668832
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.076078235579033
@@ 4 2 -124.072764250998560
@@ 4 3 -123.668498056751588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4682 %
Double Excitation Contribution (+/-): 1.0189 % / 2.5129 %
||T1||/||T2|| : 5.2263
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 | 12 | | 0.685943 |
| 3 2 | 1 1 | 7 | | 0.685943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052570 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.039387 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048089 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048089 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.039387 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution (+/-): 1.0371 % / 2.7773 %
||T1||/||T2|| : 5.0216
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 | 12 | | 0.685123 |
| 3 2 | 1 1 | 7 | | -0.685123 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.059809 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039492 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.050856 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050856 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.039492 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution (+/-): 1.4153 % / 2.9737 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.682151 |
| 3 2 | 2 1 | 8 | | 0.682151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.054944 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.045013 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.059482 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.045013 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.054944 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.059482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041900
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3072221565289084
Iter. 1: Coupled cluster CCSD energy : -124.2991106427544707
Iter. 2: Coupled cluster CCSD energy : -124.3073582950625990
Iter. 3: Coupled cluster CCSD energy : -124.3130179603919032
Iter. 4: Coupled cluster CCSD energy : -124.3125835730087090
Iter. 5: Coupled cluster CCSD energy : -124.3126220091502319
Iter. 6: Coupled cluster CCSD energy : -124.3124327107417741
Iter. 7: Coupled cluster CCSD energy : -124.3123850797722838
Iter. 8: Coupled cluster CCSD energy : -124.3123876763982310
Iter. 9: Coupled cluster CCSD energy : -124.3123905353035354
Iter. 10: Coupled cluster CCSD energy : -124.3123897802255868
Iter. 11: Coupled cluster CCSD energy : -124.3123905899969657
Iter. 12: Coupled cluster CCSD energy : -124.3123904979644863
Iter. 13: Coupled cluster CCSD energy : -124.3123904927940515
CCSD energy converged to within 0.10D-07 is -124.312390492794
Final 2-norm of the CC vector function: 1.71706120D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3072221565
Total CCSD energy: -124.3123904928
+--------------------------------------------+
! 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: 1937
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 0.2615915982 7.1182694849
2 0.2865336480 7.7969771835
3 0.3873370015 10.5399759666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.050798894587018
@@ 1 2 -124.025856844842579
@@ 1 3 -123.925053491291294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3978 %
Double Excitation Contribution : 7.6022 %
||T1||/||T2|| : 3.4863
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 | 34 | | 0.672156 |
| 3 3 | 1 1 | 39 | | -0.672156 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.087678 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.087678 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.070594 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.070594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192248
Printed all double excitations greater than 0.055144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7352 %
Double Excitation Contribution : 7.2648 %
||T1||/||T2|| : 3.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.369966 |
| 2 2 | 1 1 | 34 | | 0.606328 |
| 3 3 | 1 1 | 39 | | 0.606328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.065968 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.070167 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.070167 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.062107 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.094420 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.062107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192598
Printed all double excitations greater than 0.053906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9605 %
Double Excitation Contribution : 9.0395 %
||T1||/||T2|| : 3.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.830918 |
| 2 2 | 1 1 | 34 | | 0.297517 |
| 3 3 | 1 1 | 39 | | 0.297517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.076820 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.075755 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.068164 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.099727 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.070126 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.068164 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.099727 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.070126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.190746
Printed all double excitations greater than 0.060131
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.2472995834 6.7293639786
2 0.2567531446 6.9866084653
3 0.2660087926 7.2384674578
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.065090909404574
@@ 1 2 -124.055637348178195
@@ 1 3 -124.046381700227244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4509 %
Double Excitation Contribution (+/-): 1.0929 % / 1.4562 %
||T1||/||T2|| : 6.1830
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 | 34 | | 0.681055 |
| 3 3 | 1 1 | 39 | | 0.681055 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.045527 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.045048 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.045527 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.045048 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3107 %
Double Excitation Contribution (+/-): 0.7866 % / 1.9026 %
||T1||/||T2|| : 6.0154
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 | 34 | | -0.689414 |
| 3 3 | 1 1 | 39 | | 0.689414 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.045017 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.046548 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.045017 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.046548 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.056779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9308 %
Double Excitation Contribution (+/-): 0.1945 % / 0.8747 %
||T1||/||T2|| : 9.6193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.939534 |
| 1 1 | 3 3 | 25 | | -0.271779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.024974 |
| 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.020700 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.027900 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.027900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020680
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2090346394 5.6881218862
2 0.3600487576 9.7974250774
3 0.3891729301 10.5899341262
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.103355853382041
@@ 2 2 -123.952341735194864
@@ 2 3 -123.923217562653946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5498 %
Double Excitation Contribution : 6.4502 %
||T1||/||T2|| : 3.8083
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 | | -0.233464 |
| 2 1 | 1 3 | 11 | | 0.920299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.105765 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070367 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.061843 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.051892 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.058737 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055611 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.058490 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193442
Printed all double excitations greater than 0.050794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7899 %
Double Excitation Contribution : 9.2101 %
||T1||/||T2|| : 3.1397
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 | 16 | | 0.892199 |
| 1 2 | 3 1 | 18 | | -0.197733 |
| 2 1 | 1 2 | 6 | | 0.254774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.078593 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.092834 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.070371 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.070445 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.144642 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190567
Printed all double excitations greater than 0.060696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3121 %
Double Excitation Contribution : 12.6879 %
||T1||/||T2|| : 2.6233
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 | 16 | | -0.313711 |
| 2 1 | 1 2 | 6 | | 0.833773 |
| 2 1 | 1 3 | 11 | | 0.236791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.105302 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.200902 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.092021 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104647 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.075917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.186882
Printed all double excitations greater than 0.071240
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1179267089 3.2089489851
2 0.3245321030 8.8309677430
3 0.3441460737 9.3646910368
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.194463783871441
@@ 2 2 -123.987858389802739
@@ 2 3 -123.968244419057442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3111 %
Double Excitation Contribution (+/-): 0.0977 % / 0.5912 %
||T1||/||T2|| : 12.0065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962869 |
| 2 1 | 2 3 | 12 | | -0.231536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022603 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.021758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9682 %
Double Excitation Contribution (+/-): 0.4485 % / 2.5832 %
||T1||/||T2|| : 5.6555
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 | 16 | | -0.370338 |
| 2 1 | 1 2 | 6 | | 0.880410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.063622 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.073743 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.036704 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.035527 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.036784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5912 %
Double Excitation Contribution (+/-): 0.3396 % / 2.0692 %
||T1||/||T2|| : 6.3651
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 | 16 | | 0.899807 |
| 1 2 | 3 1 | 18 | | -0.204634 |
| 2 1 | 1 2 | 6 | | 0.330685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036133 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.045049 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.036973 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.056099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031041
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2090346394 5.6881218862
2 0.3600487576 9.7974250774
3 0.3891729301 10.5899341262
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.103355853382055
@@ 3 2 -123.952341735194864
@@ 3 3 -123.923217562653946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5498 %
Double Excitation Contribution : 6.4502 %
||T1||/||T2|| : 3.8083
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 | | -0.233464 |
| 3 1 | 1 3 | 11 | | 0.920299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.105765 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055611 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.070367 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.061843 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.051892 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.058737 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.058490 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193442
Printed all double excitations greater than 0.050794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7899 %
Double Excitation Contribution : 9.2101 %
||T1||/||T2|| : 3.1397
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 | 18 | | 0.892199 |
| 1 3 | 3 1 | 20 | | -0.197733 |
| 3 1 | 1 2 | 6 | | 0.254774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.078593 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.070371 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.092834 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.070445 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.144642 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.062071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190567
Printed all double excitations greater than 0.060696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3121 %
Double Excitation Contribution : 12.6879 %
||T1||/||T2|| : 2.6233
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 | 18 | | -0.313711 |
| 3 1 | 1 2 | 6 | | 0.833773 |
| 3 1 | 1 3 | 11 | | 0.236791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.105302 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.200902 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.092021 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.075917 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.186882
Printed all double excitations greater than 0.071240
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1179267089 3.2089489851
2 0.3245321030 8.8309677430
3 0.3441460737 9.3646910368
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.194463783871441
@@ 3 2 -123.987858389802739
@@ 3 3 -123.968244419057442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3111 %
Double Excitation Contribution (+/-): 0.0977 % / 0.5912 %
||T1||/||T2|| : 12.0065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962869 |
| 3 1 | 2 3 | 12 | | -0.231536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022603 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.021758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9682 %
Double Excitation Contribution (+/-): 0.4485 % / 2.5832 %
||T1||/||T2|| : 5.6555
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 | 18 | | -0.370338 |
| 3 1 | 1 2 | 6 | | 0.880410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.063622 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.073743 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.036704 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.036784 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.035527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5912 %
Double Excitation Contribution (+/-): 0.3396 % / 2.0692 %
||T1||/||T2|| : 6.3651
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 | 18 | | 0.899807 |
| 1 3 | 3 1 | 20 | | -0.204634 |
| 3 1 | 1 2 | 6 | | 0.330685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.036133 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.036973 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.045049 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.056099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031041
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.2615887949 7.1181932041
2 0.2638604840 7.1800090071
3 0.4241030331 11.5404305784
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.050801697856798
@@ 4 2 -124.048530008826972
@@ 4 3 -123.888287459690019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2176 %
Double Excitation Contribution : 8.7824 %
||T1||/||T2|| : 3.2228
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 | 12 | | 0.667851 |
| 3 2 | 1 1 | 7 | | 0.667851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.071856 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.073618 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.087121 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.066665 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.066665 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.087121 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.073618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191016
Printed all double excitations greater than 0.059270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4899 %
Double Excitation Contribution : 7.5101 %
||T1||/||T2|| : 3.5093
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 | 12 | | 0.672500 |
| 3 2 | 1 1 | 7 | | -0.672500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.063765 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.088538 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.063765 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063765 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.088538 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.063765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192343
Printed all double excitations greater than 0.054809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5742 %
Double Excitation Contribution : 95.4258 %
||T1||/||T2|| : 0.2189
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 | 12 | | 0.073907 |
| 3 2 | 1 1 | 7 | | 0.073907 |
| 4 1 | 1 3 | 5 | | 0.185322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.042775
Printed all double excitations greater than 0.195372
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.2567571554 6.9867176041
2 0.2606556292 7.0928004728
3 0.3895776319 10.6009466200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.055633337399428
@@ 4 2 -124.051734863587669
@@ 4 3 -123.922812860939601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3106 %
Double Excitation Contribution (+/-): 0.7870 % / 1.9024 %
||T1||/||T2|| : 6.0152
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 | 12 | | 0.689413 |
| 3 2 | 1 1 | 7 | | 0.689413 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.045039 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046543 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.045039 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8697 %
Double Excitation Contribution (+/-): 0.7927 % / 2.3376 %
||T1||/||T2|| : 5.5629
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 | 12 | | 0.688197 |
| 3 2 | 1 1 | 7 | | -0.688197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.042835 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.036353 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.045032 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.046401 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.045032 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046401 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2315 %
Double Excitation Contribution (+/-): 4.4125 % / 89.3560 %
||T1||/||T2|| : 0.2578
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 | 12 | | 0.174928 |
| 3 2 | 1 1 | 7 | | -0.174928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.881079 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.201278 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.201278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.049926
Printed all double excitations greater than 0.193668
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3123904927940515
Iter. 1: Coupled cluster CC3 energy : -124.3232540180769519
Iter. 2: Coupled cluster CC3 energy : -124.3222453350857393
Iter. 3: Coupled cluster CC3 energy : -124.3235174638631975
Iter. 4: Coupled cluster CC3 energy : -124.3239566815332751
Iter. 5: Coupled cluster CC3 energy : -124.3240040916920321
Iter. 6: Coupled cluster CC3 energy : -124.3239648337636112
Iter. 7: Coupled cluster CC3 energy : -124.3239679154905843
Iter. 8: Coupled cluster CC3 energy : -124.3239679703037979
Iter. 9: Coupled cluster CC3 energy : -124.3239682483895479
Iter. 10: Coupled cluster CC3 energy : -124.3239683168858960
Iter. 11: Coupled cluster CC3 energy : -124.3239683307797208
Iter. 12: Coupled cluster CC3 energy : -124.3239683419515842
Iter. 13: Coupled cluster CC3 energy : -124.3239683384806114
CC3 energy converged to within 0.10D-07 is -124.323968338481
Final 2-norm of the CC vector function: 1.04283086D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3123904928
Total CC3 energy: -124.3239683385
+--------------------------------------------+
! 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: 1937
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= 0.387337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437855508 6.6337422878
2 0.2539527946 6.9104070656
3 0.3774593537 10.2711914982
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.080182787674232
@@ 1 2 -124.070015543861430
@@ 1 3 -123.946508984741513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3071 %
Double Excitation Contribution : 14.6929 %
||T1||/||T2|| : 2.4096
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 | 34 | | 0.643946 |
| 3 3 | 1 1 | 39 | | -0.643946 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.134636 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.134636 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135604 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.135604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.184724
Printed all double excitations greater than 0.076663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7012 %
Double Excitation Contribution : 19.2988 %
||T1||/||T2|| : 2.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.330095 |
| 2 2 | 1 1 | 34 | | 0.569027 |
| 3 3 | 1 1 | 39 | | 0.569027 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.120379 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.120379 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.134522 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.250644 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.179668
Printed all double excitations greater than 0.087861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0697 %
Double Excitation Contribution : 13.9303 %
||T1||/||T2|| : 2.4857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.869188 |
| 2 2 | 1 1 | 34 | | 0.186840 |
| 3 3 | 1 1 | 39 | | 0.186840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.075161 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.080801 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.080801 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.095938 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.146464 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086472 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.146464 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.086472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.185548
Printed all double excitations greater than 0.074647
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= 0.377459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243956 6.638371
2 0.254319 6.920365
3 0.377535 10.273256
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.946433115649356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3710 %
Double Excitation Contribution : 14.6290 %
||T1||/||T2|| : 2.4157
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 | 34 | | 0.644195 |
| 3 3 | 1 1 | 39 | | -0.644195 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.134346 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.134346 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.135029 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.135029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.184793
Printed all double excitations greater than 0.076496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8619 %
Double Excitation Contribution : 19.1381 %
||T1||/||T2|| : 2.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.330366 |
| 2 2 | 1 1 | 34 | | 0.569647 |
| 3 3 | 1 1 | 39 | | 0.569647 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.119963 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.119963 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.133815 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.248915 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.133815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.179847
Printed all double excitations greater than 0.087494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1074 %
Double Excitation Contribution : 13.8926 %
||T1||/||T2|| : 2.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.868954 |
| 2 2 | 1 1 | 34 | | 0.187843 |
| 3 3 | 1 1 | 39 | | 0.187843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.075194 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.080547 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.080547 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.095383 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.146270 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.086402 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.146270 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.086402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.185588
Printed all double excitations greater than 0.074545
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= 0.254319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245946 6.692532
2 0.258302 7.028754
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= 0.258302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245889 6.690982
2 0.258190 7.025709
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= 0.258190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245890 6.690997
2 0.258192 7.025775
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.065775867097926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0922 %
Double Excitation Contribution : 13.9078 %
||T1||/||T2|| : 2.4880
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 | 34 | | 0.647073 |
| 3 3 | 1 1 | 39 | | -0.647073 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.130461 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.130461 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.128915 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.128915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.185572
Printed all double excitations greater than 0.074586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5296 %
Double Excitation Contribution : 17.4704 %
||T1||/||T2|| : 2.1735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.333138 |
| 2 2 | 1 1 | 34 | | 0.575987 |
| 3 3 | 1 1 | 39 | | 0.575987 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.115273 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.115273 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.126162 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.230675 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.126162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.181692
Printed all double excitations greater than 0.083595
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246062 6.695683
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246064 6.695729
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.077904803402376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1558 %
Double Excitation Contribution : 13.8442 %
||T1||/||T2|| : 2.4946
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 | 34 | | 0.647323 |
| 3 3 | 1 1 | 39 | | -0.647323 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.130158 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.130158 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.128340 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.128340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.185640
Printed all double excitations greater than 0.074416
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.266009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378839911 6.4731526787
2 0.2444892648 6.6528913197
3 0.2624133704 7.1406310435
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.086084347398881
@@ 1 2 -124.079479073679821
@@ 1 3 -124.061554968089666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4971 %
Double Excitation Contribution (+/-): 3.0200 % / 2.4829 %
||T1||/||T2|| : 4.1440
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 | 34 | | 0.675092 |
| 3 3 | 1 1 | 39 | | 0.675092 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067735 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067469 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067735 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067469 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.111427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1808 %
Double Excitation Contribution (+/-): 1.5918 % / 4.2275 %
||T1||/||T2|| : 4.0230
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 | 34 | | -0.676591 |
| 3 3 | 1 1 | 39 | | 0.676591 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.066685 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.069722 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.066685 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.069722 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.121394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3852 %
Double Excitation Contribution (+/-): 0.3246 % / 1.2902 %
||T1||/||T2|| : 7.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.945956 |
| 1 1 | 3 3 | 25 | | -0.265578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.028042 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.028588 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.038611 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.028588 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.038611 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027005 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025415
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= 0.262413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237927 6.474329
2 0.244539 6.654239
3 0.262423 7.140887
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.061545578078082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5064 %
Double Excitation Contribution (+/-): 3.0135 % / 2.4801 %
||T1||/||T2|| : 4.1476
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 | 34 | | 0.675119 |
| 3 3 | 1 1 | 39 | | 0.675119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067688 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067426 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067688 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067426 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.111247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194429
Printed all double excitations greater than 0.046877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1904 %
Double Excitation Contribution (+/-): 1.5894 % / 4.2202 %
||T1||/||T2|| : 4.0265
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 | 34 | | -0.676626 |
| 3 3 | 1 1 | 39 | | 0.676626 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.066636 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.069678 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.066636 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.069678 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.121211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3852 %
Double Excitation Contribution (+/-): 0.3246 % / 1.2902 %
||T1||/||T2|| : 7.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.945953 |
| 1 1 | 3 3 | 25 | | -0.265576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.028042 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.028587 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.038612 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.028587 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.038612 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027005 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025415
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= 0.244539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238070 6.478213
2 0.244728 6.659390
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= 0.244728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238072 6.478263
2 0.244730 6.659437
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.079238526369025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5563 %
Double Excitation Contribution (+/-): 2.9755 % / 2.4682 %
||T1||/||T2|| : 4.1677
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 | 34 | | 0.675311 |
| 3 3 | 1 1 | 39 | | 0.675311 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067421 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067166 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067421 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067166 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.110134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2423 %
Double Excitation Contribution (+/-): 1.5776 % / 4.1801 %
||T1||/||T2|| : 4.0457
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 | 34 | | -0.676832 |
| 3 3 | 1 1 | 39 | | 0.676832 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.066349 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.069411 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.066349 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.069411 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.120164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194157
Printed all double excitations greater than 0.047990
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238127 6.479764
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.085841376075322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5738 %
Double Excitation Contribution (+/-): 2.9628 % / 2.4634 %
||T1||/||T2|| : 4.1748
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 | 34 | | 0.675375 |
| 3 3 | 1 1 | 39 | | 0.675375 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.067331 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.067070 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.067331 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.067070 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.109768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046589
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.389173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065404421 5.6202513252
2 0.3497238123 9.5164690239
3 0.3705807367 10.0840148059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.117427896369279
@@ 2 2 -123.974244526180271
@@ 2 3 -123.953387601827998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1384 %
Double Excitation Contribution : 8.8616 %
||T1||/||T2|| : 3.2070
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 | | -0.230940 |
| 2 1 | 1 3 | 11 | | 0.908797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124527 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081333 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065051 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064092 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067608 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.090874 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.063692 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6446 %
Double Excitation Contribution : 22.3554 %
||T1||/||T2|| : 1.8636
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 | 16 | | 0.720320 |
| 2 1 | 1 2 | 6 | | 0.463580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.151371 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126423 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106874 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.238382 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104329 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.174885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.176232
Printed all double excitations greater than 0.094563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4239 %
Double Excitation Contribution : 24.5761 %
||T1||/||T2|| : 1.7519
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 | 16 | | -0.521902 |
| 2 1 | 1 2 | 6 | | 0.637312 |
| 2 1 | 1 3 | 11 | | 0.212031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.124766 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.193084 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.180436 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181129 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.110458 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.132269 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.131576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.173694
Printed all double excitations greater than 0.099149
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= 0.370581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206625 5.622551
2 0.349974 9.523266
3 0.370911 10.092996
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= 0.370911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206623 5.622504
2 0.349969 9.523135
3 0.370905 10.092833
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.953063539584960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1796 %
Double Excitation Contribution : 8.8204 %
||T1||/||T2|| : 3.2152
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 | | -0.230863 |
| 2 1 | 1 3 | 11 | | 0.909035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124272 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080753 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065191 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064072 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067495 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.090359 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.063571 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9383 %
Double Excitation Contribution : 22.0617 %
||T1||/||T2|| : 1.8796
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 | 16 | | 0.724792 |
| 2 1 | 1 2 | 6 | | 0.459657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.150109 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126428 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106726 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.235017 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.101941 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.175110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.176565
Printed all double excitations greater than 0.093940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5971 %
Double Excitation Contribution : 24.4029 %
||T1||/||T2|| : 1.7601
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 | 16 | | -0.517943 |
| 2 1 | 1 2 | 6 | | 0.641698 |
| 2 1 | 1 3 | 11 | | 0.213002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.125003 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.194383 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.180203 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.179540 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.109071 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.130158 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.130821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.173893
Printed all double excitations greater than 0.098799
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= 0.349969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206717 5.625068
2 0.350238 9.530453
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= 0.350238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206716 5.625030
2 0.350234 9.530353
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.973734314274694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2241 %
Double Excitation Contribution : 8.7759 %
||T1||/||T2|| : 3.2241
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 | | -0.230733 |
| 2 1 | 1 3 | 11 | | 0.909305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123994 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080117 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065335 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064058 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067382 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.089806 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.063465 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191023
Printed all double excitations greater than 0.059248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2459 %
Double Excitation Contribution : 21.7541 %
||T1||/||T2|| : 1.8965
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 | 16 | | 0.729527 |
| 2 1 | 1 2 | 6 | | 0.455384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.148898 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126405 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.106550 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.231381 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.099465 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.175355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.176913
Printed all double excitations greater than 0.093283
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207309 5.641176
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207307 5.641108
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 -124.116661424352500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4903 %
Double Excitation Contribution : 8.5097 %
||T1||/||T2|| : 3.2789
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 | | -0.230087 |
| 2 1 | 1 3 | 11 | | 0.910881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.122248 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.076302 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.066299 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063943 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.066649 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086366 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.062820 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058343
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.344146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1192738367 3.2456061979
2 0.3107921479 8.4570845461
3 0.3401592058 9.2562028421
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.204694501735034
@@ 2 2 -124.013176190576701
@@ 2 3 -123.983809132661477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.1631 % / 0.8492 %
||T1||/||T2|| : 9.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962585 |
| 2 1 | 2 3 | 12 | | -0.224845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020256 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020295 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025671 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025864 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.024115 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.027166 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6311 %
Double Excitation Contribution (+/-): 1.9969 % / 7.3720 %
||T1||/||T2|| : 3.1103
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 | | 0.903469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094611 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096587 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.113733 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.135519 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.104346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.190401
Printed all double excitations greater than 0.061217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4384 %
Double Excitation Contribution (+/-): 0.9872 % / 4.5744 %
||T1||/||T2|| : 4.1207
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 | 16 | | 0.931482 |
| 1 2 | 3 1 | 18 | | -0.225947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.076516 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.060622 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.069580 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049550 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.053336 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.052262 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.084694 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.057793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047166
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= 0.340159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119278 3.245707
2 0.310853 8.458736
3 0.340186 9.256941
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.983781995631929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9881 %
Double Excitation Contribution (+/-): 0.1630 % / 0.8489 %
||T1||/||T2|| : 9.8905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962587 |
| 2 1 | 2 3 | 12 | | -0.224844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020250 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020276 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025653 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025872 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.024108 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.027151 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6544 %
Double Excitation Contribution (+/-): 1.9899 % / 7.3558 %
||T1||/||T2|| : 3.1145
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 | | 0.903479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094520 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096554 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.113490 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.135278 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.104223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.190425
Printed all double excitations greater than 0.061141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4439 %
Double Excitation Contribution (+/-): 0.9859 % / 4.5702 %
||T1||/||T2|| : 4.1229
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 | 16 | | 0.931449 |
| 1 2 | 3 1 | 18 | | -0.225911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.076419 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.060536 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.069487 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.049528 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.053338 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.052277 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.084647 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.057814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194364
Printed all double excitations greater than 0.047143
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= 0.310853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119329 3.247099
2 0.311412 8.473961
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= 0.311412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119329 3.247097
2 0.311413 8.473969
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.012555696894836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.1614 % / 0.8434 %
||T1||/||T2|| : 9.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962585 |
| 2 1 | 2 3 | 12 | | -0.224982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020161 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020051 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025411 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025878 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.024059 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026937 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9945 %
Double Excitation Contribution (+/-): 1.8801 % / 7.1254 %
||T1||/||T2|| : 3.1787
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 | 16 | | -0.191356 |
| 2 1 | 1 2 | 6 | | 0.904608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094093 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.097020 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.108995 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.130788 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.100519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060018
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119613 3.254839
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119613 3.254839
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.204355208116979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0351 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8122 %
||T1||/||T2|| : 10.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962615 |
| 2 1 | 2 3 | 12 | | -0.225568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019688 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024197 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025842 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.023746 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.025540 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019646
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.389173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065404421 5.6202513252
2 0.3497238123 9.5164690239
3 0.3705807367 10.0840148059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.117427896369279
@@ 3 2 -123.974244526180271
@@ 3 3 -123.953387601827998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1384 %
Double Excitation Contribution : 8.8616 %
||T1||/||T2|| : 3.2070
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 | | -0.230940 |
| 3 1 | 1 3 | 11 | | 0.908797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124527 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090874 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065051 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064092 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067608 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.081333 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.063692 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6446 %
Double Excitation Contribution : 22.3554 %
||T1||/||T2|| : 1.8636
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 | 18 | | 0.720320 |
| 3 1 | 1 2 | 6 | | 0.463580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.151371 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106874 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126423 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104329 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.238382 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.174885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.176232
Printed all double excitations greater than 0.094563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4239 %
Double Excitation Contribution : 24.5761 %
||T1||/||T2|| : 1.7519
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 | 18 | | -0.521902 |
| 3 1 | 1 2 | 6 | | 0.637312 |
| 3 1 | 1 3 | 11 | | 0.212031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.124766 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.193084 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181129 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.180436 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.110458 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.131576 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.132269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.173694
Printed all double excitations greater than 0.099149
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= 0.370581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206625 5.622551
2 0.349974 9.523266
3 0.370911 10.092996
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= 0.370911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206623 5.622504
2 0.349969 9.523135
3 0.370905 10.092833
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.953063539584960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1796 %
Double Excitation Contribution : 8.8204 %
||T1||/||T2|| : 3.2152
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 | | -0.230863 |
| 3 1 | 1 3 | 11 | | 0.909035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124272 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090359 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065191 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064072 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067495 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080753 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.063571 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9383 %
Double Excitation Contribution : 22.0617 %
||T1||/||T2|| : 1.8796
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 | 18 | | 0.724792 |
| 3 1 | 1 2 | 6 | | 0.459657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.150109 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106726 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126428 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.101941 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.235017 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.175110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.176565
Printed all double excitations greater than 0.093940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5971 %
Double Excitation Contribution : 24.4029 %
||T1||/||T2|| : 1.7601
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 | 18 | | -0.517943 |
| 3 1 | 1 2 | 6 | | 0.641698 |
| 3 1 | 1 3 | 11 | | 0.213002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.125003 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.194383 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.179540 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.180203 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.109071 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.130821 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.130158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.173893
Printed all double excitations greater than 0.098799
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= 0.349969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206717 5.625068
2 0.350238 9.530453
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= 0.350238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206716 5.625030
2 0.350234 9.530353
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.973734314274694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2241 %
Double Excitation Contribution : 8.7759 %
||T1||/||T2|| : 3.2241
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 | | -0.230733 |
| 3 1 | 1 3 | 11 | | 0.909305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123994 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089806 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065335 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064058 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.067382 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080117 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.063465 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191023
Printed all double excitations greater than 0.059248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2459 %
Double Excitation Contribution : 21.7541 %
||T1||/||T2|| : 1.8965
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 | 18 | | 0.729527 |
| 3 1 | 1 2 | 6 | | 0.455384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.148898 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.106550 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126405 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.099465 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.231381 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.175355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.176913
Printed all double excitations greater than 0.093283
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207309 5.641176
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207307 5.641108
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 -124.116661424352500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4903 %
Double Excitation Contribution : 8.5097 %
||T1||/||T2|| : 3.2789
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 | | -0.230087 |
| 3 1 | 1 3 | 11 | | 0.910881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.122248 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086366 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.066299 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063943 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.066649 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.076302 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.062820 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.063943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191301
Printed all double excitations greater than 0.058343
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.344146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1192738367 3.2456061979
2 0.3107921479 8.4570845461
3 0.3401592058 9.2562028421
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.204694501735034
@@ 3 2 -124.013176190576701
@@ 3 3 -123.983809132661477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.1631 % / 0.8492 %
||T1||/||T2|| : 9.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962585 |
| 3 1 | 2 3 | 12 | | -0.224845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020256 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025864 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025671 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.024115 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.027166 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021179 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6311 %
Double Excitation Contribution (+/-): 1.9969 % / 7.3720 %
||T1||/||T2|| : 3.1103
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 | | 0.903469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094611 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096587 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.135519 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.113733 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.104346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.190401
Printed all double excitations greater than 0.061217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4384 %
Double Excitation Contribution (+/-): 0.9872 % / 4.5744 %
||T1||/||T2|| : 4.1207
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 | 18 | | 0.931482 |
| 1 3 | 3 1 | 20 | | -0.225947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.069580 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.076516 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.052262 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049550 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.084694 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.053336 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.057793 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.060622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047166
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= 0.340159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119278 3.245707
2 0.310853 8.458736
3 0.340186 9.256941
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.983781995631944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9881 %
Double Excitation Contribution (+/-): 0.1630 % / 0.8489 %
||T1||/||T2|| : 9.8905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962587 |
| 3 1 | 2 3 | 12 | | -0.224844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020250 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025872 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025653 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.024108 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.027151 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021191 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6544 %
Double Excitation Contribution (+/-): 1.9899 % / 7.3558 %
||T1||/||T2|| : 3.1145
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 | | 0.903479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094520 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.096554 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.135278 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.113490 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.104223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.190425
Printed all double excitations greater than 0.061141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4439 %
Double Excitation Contribution (+/-): 0.9859 % / 4.5702 %
||T1||/||T2|| : 4.1229
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 | 18 | | 0.931449 |
| 1 3 | 3 1 | 20 | | -0.225911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.069487 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.076419 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.052277 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.049528 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.084647 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.053338 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.057814 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.060536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194364
Printed all double excitations greater than 0.047143
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= 0.310853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119329 3.247099
2 0.311412 8.473961
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= 0.311412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119329 3.247097
2 0.311413 8.473969
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.012555696894836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.1614 % / 0.8434 %
||T1||/||T2|| : 9.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962585 |
| 3 1 | 2 3 | 12 | | -0.224982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.020161 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025878 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025411 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.024059 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.026937 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021031 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9945 %
Double Excitation Contribution (+/-): 1.8801 % / 7.1254 %
||T1||/||T2|| : 3.1787
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 | 18 | | -0.191356 |
| 3 1 | 1 2 | 6 | | 0.904608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.094093 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.097020 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.130788 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.108995 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.100519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060018
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119613 3.254839
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119613 3.254839
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.204355208116979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0351 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8122 %
||T1||/||T2|| : 10.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962615 |
| 3 1 | 2 3 | 12 | | -0.225568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019688 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.025842 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.024197 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.023746 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.025540 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019646
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.424103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431037083 6.6151884099
2 0.2465755223 6.7096612731
3 0.3778464560 10.2817250874
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.080864630163319
@@ 4 2 -124.077392816215152
@@ 4 3 -123.946121882452303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6243 %
Double Excitation Contribution : 18.3757 %
||T1||/||T2|| : 2.1076
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 | 12 | | 0.629839 |
| 3 2 | 1 1 | 7 | | 0.629839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137479 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.133200 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.132499 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.132499 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.133200 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.137479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.180692
Printed all double excitations greater than 0.085734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9228 %
Double Excitation Contribution : 17.0772 %
||T1||/||T2|| : 2.2036
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 | 12 | | 0.634878 |
| 3 2 | 1 1 | 7 | | -0.634878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.131655 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.134227 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.131655 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.131655 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.134227 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.131655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.182124
Printed all double excitations greater than 0.082649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3893 %
Double Excitation Contribution : 96.6107 %
||T1||/||T2|| : 0.1873
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 | 12 | | 0.066943 |
| 3 2 | 1 1 | 7 | | 0.066943 |
| 4 1 | 1 3 | 5 | | 0.156567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.930089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.036820
Printed all double excitations greater than 0.196582
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= 0.377846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243957 6.638394
2 0.247357 6.730939
3 0.379093 10.315635
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= 0.379093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243930 6.637668
2 0.247333 6.730279
3 0.379060 10.314744
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.944908460346852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0459 %
Double Excitation Contribution : 17.9541 %
||T1||/||T2|| : 2.1377
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 | 12 | | 0.631529 |
| 3 2 | 1 1 | 7 | | 0.631529 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.135019 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.131724 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.129926 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129926 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.131724 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.135019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.181158
Printed all double excitations greater than 0.084745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3485 %
Double Excitation Contribution : 16.6515 %
||T1||/||T2|| : 2.2373
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 | 12 | | 0.636572 |
| 3 2 | 1 1 | 7 | | -0.636572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.128939 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.132808 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.128939 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.128939 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.132808 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.182591
Printed all double excitations greater than 0.081613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4203 %
Double Excitation Contribution : 96.5797 %
||T1||/||T2|| : 0.1882
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 | 12 | | 0.067333 |
| 3 2 | 1 1 | 7 | | 0.067333 |
| 4 1 | 1 3 | 5 | | 0.157272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.930141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.036988
Printed all double excitations greater than 0.196550
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= 0.247333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246050 6.695373
2 0.249286 6.783422
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= 0.249286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246018 6.694492
2 0.249256 6.782606
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.074712149457156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0863 %
Double Excitation Contribution : 16.9137 %
||T1||/||T2|| : 2.2164
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 | 12 | | 0.635688 |
| 3 2 | 1 1 | 7 | | 0.635688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128863 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.127860 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123512 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.123512 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.127860 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.182303
Printed all double excitations greater than 0.082253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3946 %
Double Excitation Contribution : 15.6054 %
||T1||/||T2|| : 2.3255
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 | 12 | | 0.640719 |
| 3 2 | 1 1 | 7 | | -0.640719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.122183 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.129096 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.122183 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.122183 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.129096 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.122183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.183733
Printed all double excitations greater than 0.079007
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246066 6.695792
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.077902519827305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1088 %
Double Excitation Contribution : 16.8912 %
||T1||/||T2|| : 2.2182
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 | 12 | | 0.635775 |
| 3 2 | 1 1 | 7 | | 0.635775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128723 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.127807 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123371 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.123371 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.127807 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.182328
Printed all double excitations greater than 0.082198
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.389578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429148356 6.6100489206
2 0.2445322258 6.6540603469
3 0.3274452157 8.9102375718
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.081053502926537
@@ 4 2 -124.079436112720714
@@ 4 3 -123.996523122791487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7703 %
Double Excitation Contribution (+/-): 1.6827 % / 4.5470 %
||T1||/||T2|| : 3.8797
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 | 12 | | 0.674962 |
| 3 2 | 1 1 | 7 | | 0.674962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.067227 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.068756 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.071832 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.062125 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.062125 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.068756 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.071832 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.067227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0431 %
Double Excitation Contribution (+/-): 1.7487 % / 5.2082 %
||T1||/||T2|| : 3.6571
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 | 12 | | 0.672561 |
| 3 2 | 1 1 | 7 | | -0.672561 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.059961 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.071285 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.069662 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.072131 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.063437 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.063437 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.069662 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.072131 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.071285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6844 %
Double Excitation Contribution (+/-): 9.6541 % / 83.6615 %
||T1||/||T2|| : 0.2676
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 | 12 | | 0.180311 |
| 3 2 | 1 1 | 7 | | -0.180311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.291712 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.846557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.051708
Printed all double excitations greater than 0.193200
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= 0.327445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243745 6.632635
2 0.245498 6.680347
3 0.329603 8.968957
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= 0.329603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243706 6.631585
2 0.245458 6.679255
3 0.329531 8.966983
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.994437755327681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9821 %
Double Excitation Contribution (+/-): 1.6356 % / 4.3823 %
||T1||/||T2|| : 3.9519
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 | 12 | | 0.675802 |
| 3 2 | 1 1 | 7 | | 0.675802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.065233 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.067676 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.070780 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060013 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060013 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.067676 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.070780 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.065233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2734 %
Double Excitation Contribution (+/-): 1.6970 % / 5.0296 %
||T1||/||T2|| : 3.7238
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 | 12 | | 0.673477 |
| 3 2 | 1 1 | 7 | | -0.673477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.058739 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.069431 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.068519 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.071042 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.061398 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061398 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.068519 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.071042 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7101 %
Double Excitation Contribution (+/-): 9.4887 % / 83.8011 %
||T1||/||T2|| : 0.2682
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 | 12 | | 0.180698 |
| 3 2 | 1 1 | 7 | | -0.180698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.289133 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.848279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.051808
Printed all double excitations greater than 0.193173
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= 0.245458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244725 6.659305
2 0.246639 6.711389
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= 0.246639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244701 6.658666
2 0.246622 6.710919
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.077346605754840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2363 %
Double Excitation Contribution (+/-): 1.5785 % / 4.1852 %
||T1||/||T2|| : 4.0435
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 | 12 | | 0.676810 |
| 3 2 | 1 1 | 7 | | 0.676810 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062817 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.066366 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.069457 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057465 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057465 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.066366 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.069457 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194151
Printed all double excitations greater than 0.048015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5501 %
Double Excitation Contribution (+/-): 1.6348 % / 4.8151 %
||T1||/||T2|| : 3.8084
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 | 12 | | 0.674577 |
| 3 2 | 1 1 | 7 | | -0.674577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.057353 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.067167 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.067142 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.069614 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.058942 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.058942 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.067142 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.069614 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.067167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193443
Printed all double excitations greater than 0.050793
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244734 6.659563
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.079233881711815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2413 %
Double Excitation Contribution (+/-): 1.5774 % / 4.1813 %
||T1||/||T2|| : 4.0454
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 | 12 | | 0.676829 |
| 3 2 | 1 1 | 7 | | 0.676829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062772 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.066345 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.069426 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.057426 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.057426 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.066345 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.069426 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047995
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0335595462
Total MP2 energy: -124.2951388055
Total CC2 energy: -124.3072221565
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2333318 | 6.34928 | 51210.418 | 91.42 |
| ^1A1 | 2 | 0.2368966 | 6.44628 | 51992.795 | 88.55 |
| ^1A1 | 3 | 0.3735009 | 10.16348 | 81973.972 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2246744 | 6.11370 | 49310.338 | 96.73 |
| ^3A1 | 2 | 0.2311455 | 6.28979 | 50730.568 | 96.47 |
| ^3A1 | 3 | 0.2619280 | 7.12742 | 57486.551 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2050927 | 5.58086 | 45012.638 | 94.89 |
| ^1B1 | 2 | 0.3611474 | 9.82732 | 79262.701 | 92.29 |
| ^1B1 | 3 | 0.3876307 | 10.54797 | 85075.110 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1087871 | 2.96025 | 23876.016 | 99.48 |
| ^3B1 | 2 | 0.3198179 | 8.70269 | 70191.922 | 97.30 |
| ^3B1 | 3 | 0.3447290 | 9.38055 | 75659.275 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2050927 | 5.58086 | 45012.638 | 94.89 |
| ^1B2 | 2 | 0.3611474 | 9.82732 | 79262.701 | 92.29 |
| ^1B2 | 3 | 0.3876307 | 10.54797 | 85075.110 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1087871 | 2.96025 | 23876.016 | 99.48 |
| ^3B2 | 2 | 0.3198179 | 8.70269 | 70191.922 | 97.30 |
| ^3B2 | 3 | 0.3447290 | 9.38055 | 75659.275 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2333321 | 6.34929 | 51210.471 | 88.91 |
| ^1A2 | 2 | 0.2353743 | 6.40486 | 51658.681 | 89.73 |
| ^1A2 | 3 | 0.6372550 | 17.34059 | 139861.307 | 88.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2311439 | 6.28975 | 50730.226 | 96.47 |
| ^3A2 | 2 | 0.2344579 | 6.37992 | 51457.562 | 96.19 |
| ^3A2 | 3 | 0.6387241 | 17.38057 | 140183.735 | 95.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0738903209
2 ^1A1 -124.0703255506
3 ^1A1 -123.9337212554
1 ^3A1 -124.0825477247
2 ^3A1 -124.0760766804
3 ^3A1 -124.0452941535
1 ^1B1 -124.1021294853
2 ^1B1 -123.9460747146
3 ^1B1 -123.9195914315
1 ^3B1 -124.1984350216
2 ^3B1 -123.9874042229
3 ^3B1 -123.9624931324
1 ^1B2 -124.1021294853
2 ^1B2 -123.9460747146
3 ^1B2 -123.9195914315
1 ^3B2 -124.1984350216
2 ^3B2 -123.9874042229
3 ^3B2 -123.9624931324
1 ^1A2 -124.0738900807
2 ^1A2 -124.0718478838
3 ^1A2 -123.6699671465
1 ^3A2 -124.0760782356
2 ^3A2 -124.0727642510
3 ^3A2 -123.6684980568
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3072221565
Total CCSD energy: -124.3123904928
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2615916 | 7.11827 | 57412.719 | 92.40 |
| ^1A1 | 2 | 0.2865336 | 7.79698 | 62886.866 | 92.74 |
| ^1A1 | 3 | 0.3873370 | 10.53998 | 85010.645 | 90.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2472996 | 6.72936 | 54275.984 | 97.45 |
| ^3A1 | 2 | 0.2567531 | 6.98661 | 56350.801 | 97.31 |
| ^3A1 | 3 | 0.2660088 | 7.23847 | 58382.181 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2090346 | 5.68812 | 45877.800 | 93.55 |
| ^1B1 | 2 | 0.3600488 | 9.79743 | 79021.568 | 90.79 |
| ^1B1 | 3 | 0.3891729 | 10.58993 | 85413.585 | 87.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1179267 | 3.20895 | 25881.921 | 99.31 |
| ^3B1 | 2 | 0.3245321 | 8.83097 | 71226.563 | 96.97 |
| ^3B1 | 3 | 0.3441461 | 9.36469 | 75531.332 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2090346 | 5.68812 | 45877.800 | 93.55 |
| ^1B2 | 2 | 0.3600488 | 9.79743 | 79021.568 | 90.79 |
| ^1B2 | 3 | 0.3891729 | 10.58993 | 85413.585 | 87.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1179267 | 3.20895 | 25881.921 | 99.31 |
| ^3B2 | 2 | 0.3245321 | 8.83097 | 71226.563 | 96.97 |
| ^3B2 | 3 | 0.3441461 | 9.36469 | 75531.332 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2615888 | 7.11819 | 57412.104 | 91.22 |
| ^1A2 | 2 | 0.2638605 | 7.18001 | 57910.682 | 92.49 |
| ^1A2 | 3 | 0.4241030 | 11.54043 | 93079.856 | 4.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2567572 | 6.98672 | 56351.682 | 97.31 |
| ^3A2 | 2 | 0.2606556 | 7.09280 | 57207.298 | 96.87 |
| ^3A2 | 3 | 0.3895776 | 10.60095 | 85502.406 | 6.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0507988946
2 ^1A1 -124.0258568448
3 ^1A1 -123.9250534913
1 ^3A1 -124.0650909094
2 ^3A1 -124.0556373482
3 ^3A1 -124.0463817002
1 ^1B1 -124.1033558534
2 ^1B1 -123.9523417352
3 ^1B1 -123.9232175627
1 ^3B1 -124.1944637839
2 ^3B1 -123.9878583898
3 ^3B1 -123.9682444191
1 ^1B2 -124.1033558534
2 ^1B2 -123.9523417352
3 ^1B2 -123.9232175627
1 ^3B2 -124.1944637839
2 ^3B2 -123.9878583898
3 ^3B2 -123.9682444191
1 ^1A2 -124.0508016979
2 ^1A2 -124.0485300088
3 ^1A2 -123.8882874597
1 ^3A2 -124.0556333374
2 ^3A2 -124.0517348636
3 ^3A2 -123.9228128609
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3123904928
Total CC3 energy: -124.3239683385
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2460635 | 6.69573 | 54004.703 | 86.16 |
| ^1A1 | 2 | 0.2581925 | 7.02577 | 56666.697 | 82.53 |
| ^1A1 | 3 | 0.3775352 | 10.27326 | 82859.403 | 86.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2381270 | 6.47976 | 52262.827 | 94.57 |
| ^3A1 | 2 | 0.2447298 | 6.65944 | 53711.985 | 94.24 |
| ^3A1 | 3 | 0.2624228 | 7.14089 | 57595.138 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2073069 | 5.64111 | 45498.608 | 91.49 |
| ^1B1 | 2 | 0.3502340 | 9.53035 | 76867.483 | 78.25 |
| ^1B1 | 3 | 0.3709048 | 10.09283 | 81404.193 | 75.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1196131 | 3.25484 | 26252.047 | 99.04 |
| ^3B1 | 2 | 0.3114126 | 8.47397 | 68347.174 | 90.99 |
| ^3B1 | 3 | 0.3401863 | 9.25694 | 74662.272 | 94.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2073069 | 5.64111 | 45498.608 | 91.49 |
| ^1B2 | 2 | 0.3502340 | 9.53035 | 76867.483 | 78.25 |
| ^1B2 | 3 | 0.3709048 | 10.09283 | 81404.193 | 75.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1196131 | 3.25484 | 26252.047 | 99.04 |
| ^3B2 | 2 | 0.3114126 | 8.47397 | 68347.174 | 90.99 |
| ^3B2 | 3 | 0.3401863 | 9.25694 | 74662.272 | 94.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2460658 | 6.69579 | 54005.204 | 83.11 |
| ^1A2 | 2 | 0.2492562 | 6.78261 | 54705.410 | 84.39 |
| ^1A2 | 3 | 0.3790599 | 10.31474 | 83194.026 | 3.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2447345 | 6.65956 | 53713.004 | 94.24 |
| ^3A2 | 2 | 0.2466217 | 6.71092 | 54127.213 | 93.55 |
| ^3A2 | 3 | 0.3295306 | 8.96698 | 72323.603 | 6.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0779048034
2 ^1A1 -124.0657758671
3 ^1A1 -123.9464331156
1 ^3A1 -124.0858413761
2 ^3A1 -124.0792385264
3 ^3A1 -124.0615455781
1 ^1B1 -124.1166614244
2 ^1B1 -123.9737343143
3 ^1B1 -123.9530635396
1 ^3B1 -124.2043552081
2 ^3B1 -124.0125556969
3 ^3B1 -123.9837819956
1 ^1B2 -124.1166614244
2 ^1B2 -123.9737343143
3 ^1B2 -123.9530635396
1 ^3B2 -124.2043552081
2 ^3B2 -124.0125556969
3 ^3B2 -123.9837819956
1 ^1A2 -124.0779025198
2 ^1A2 -124.0747121495
3 ^1A2 -123.9449084603
1 ^3A2 -124.0792338817
2 ^3A2 -124.0773466058
3 ^3A2 -123.9944377553
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 979.035 149.579
Date and time (Linux) : Wed Oct 9 15:41:39 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 19 seconds
Total wall time used in DALTON: 2 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 15:41:39 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink