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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 15:34:38 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383310 -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 15:34:38 2019
Host name : nazare076.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
-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 : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.033559546211
@ Nuclear repulsion: 14.062500000000
@ Electronic energy: -138.096059546211
@ Final gradient norm: 0.000000468220
Date and time (Linux) : Wed Oct 9 15:34:38 2019
Host name : nazare076.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 : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:34:38 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3006818281513404
Iter. 1: Coupled cluster CC2 energy : -124.2998881565235081
Iter. 2: Coupled cluster CC2 energy : -124.3069503263314317
Iter. 3: Coupled cluster CC2 energy : -124.3115317537975955
Iter. 4: Coupled cluster CC2 energy : -124.3126021982425868
Iter. 5: Coupled cluster CC2 energy : -124.3127260307538791
Iter. 6: Coupled cluster CC2 energy : -124.3127485050838459
Iter. 7: Coupled cluster CC2 energy : -124.3127928178135875
Iter. 8: Coupled cluster CC2 energy : -124.3127875734441830
Iter. 9: Coupled cluster CC2 energy : -124.3127861716097158
Iter. 10: Coupled cluster CC2 energy : -124.3127872303223143
Iter. 11: Coupled cluster CC2 energy : -124.3127869677838646
Iter. 12: Coupled cluster CC2 energy : -124.3127870620105284
Iter. 13: Coupled cluster CC2 energy : -124.3127870437586040
Iter. 14: Coupled cluster CC2 energy : -124.3127870398606092
CC2 energy converged to within 0.10D-07 is -124.312787039861
Final 2-norm of the CC vector function: 1.54666964D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0335595462
Total MP2 energy: -124.3006818282
Total CC2 energy: -124.3127870399
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332298143 6.3465060857
2 0.2367882082 6.4433349108
3 0.3732036298 10.1553873599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.079557225575385
@@ 1 2 -124.075998831620723
@@ 1 3 -123.939583410029087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4135 %
Double Excitation Contribution : 8.5865 %
||T1||/||T2|| : 3.2629
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 | 56 | | 0.667815 |
| 3 3 | 1 1 | 61 | | -0.667815 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.063079 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.072660 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.063079 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.072660 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.117246 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.117246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191221
Printed all double excitations greater than 0.058605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5401 %
Double Excitation Contribution : 11.4599 %
||T1||/||T2|| : 2.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.189394 |
| 2 2 | 1 1 | 56 | | 0.638328 |
| 3 3 | 1 1 | 61 | | 0.638328 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.070448 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.070448 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.113692 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.191257 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.113692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.188191
Printed all double excitations greater than 0.067705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1300 %
Double Excitation Contribution : 4.8700 %
||T1||/||T2|| : 4.4197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.926410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.051300 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074969 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074969 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.063731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044136
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2245766359 6.1110411251
2 0.2310527208 6.2872643593
3 0.2618478439 7.1252422857
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.088210403920812
@@ 1 2 -124.081734319028882
@@ 1 3 -124.050939195930312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7303 %
Double Excitation Contribution (+/-): 1.8385 % / 1.4312 %
||T1||/||T2|| : 5.4391
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 | 56 | | 0.685373 |
| 3 3 | 1 1 | 61 | | 0.685373 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039930 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.039930 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.090201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4668 %
Double Excitation Contribution (+/-): 1.0194 % / 2.5138 %
||T1||/||T2|| : 5.2252
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 | 56 | | -0.685918 |
| 3 3 | 1 1 | 61 | | 0.685918 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.039377 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.039377 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.100670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2440 %
Double Excitation Contribution (+/-): 0.2235 % / 0.5325 %
||T1||/||T2|| : 11.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.951255 |
| 1 1 | 3 5 | 47 | | -0.268513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.018554 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023048 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.025950 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023048 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.025950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017389
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2048317784 5.5737562212
2 0.3610945303 9.8258820011
3 0.3871060711 10.5336920312
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.107955261434853
@@ 2 2 -123.951692509523269
@@ 2 3 -123.925680968740906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8987 %
Double Excitation Contribution : 5.1013 %
||T1||/||T2|| : 4.3131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.257728 |
| 2 1 | 1 5 | 21 | | 0.922740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056311 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085581 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074844 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.077740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2907 %
Double Excitation Contribution : 7.7093 %
||T1||/||T2|| : 3.4600
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 | 26 | | 0.901286 |
| 2 1 | 1 4 | 16 | | 0.271039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.067312 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.129988 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108119 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.058743 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.090554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6139 %
Double Excitation Contribution : 7.3861 %
||T1||/||T2|| : 3.5410
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 | 26 | | -0.322531 |
| 2 1 | 1 4 | 16 | | 0.848211 |
| 2 1 | 1 5 | 21 | | 0.284055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056940 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.079527 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071040 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078985 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.062790 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.084794 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.072467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192472
Printed all double excitations greater than 0.054355
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1087154708 2.9582984466
2 0.3196628577 8.6984688389
3 0.3446963836 9.3796657296
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.204071569020769
@@ 2 2 -123.993124182146317
@@ 2 3 -123.968090656271684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4780 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3968 %
||T1||/||T2|| : 13.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963564 |
| 2 1 | 2 5 | 22 | | -0.231093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.015766 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.016834 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.017078 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2947 %
Double Excitation Contribution (+/-): 0.7181 % / 1.9872 %
||T1||/||T2|| : 5.9971
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 | 26 | | -0.274368 |
| 2 1 | 1 4 | 16 | | 0.918394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049297 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046164 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047949 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.040719 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.037156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5716 %
Double Excitation Contribution (+/-): 0.6032 % / 1.8251 %
||T1||/||T2|| : 6.3387
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 | 26 | | 0.933563 |
| 2 1 | 1 4 | 16 | | 0.241748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | (-) 1659 | -0.032079 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.062395 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.047944 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.054642 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.038480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2048317784 5.5737562212
2 0.3610945303 9.8258820011
3 0.3871060711 10.5336920312
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.107955261434853
@@ 3 2 -123.951692509523269
@@ 3 3 -123.925680968740906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8987 %
Double Excitation Contribution : 5.1013 %
||T1||/||T2|| : 4.3131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.257728 |
| 3 1 | 1 5 | 21 | | 0.922740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056311 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074844 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085581 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.077740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2907 %
Double Excitation Contribution : 7.7093 %
||T1||/||T2|| : 3.4600
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 | 28 | | 0.901286 |
| 3 1 | 1 4 | 16 | | 0.271039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.067312 |
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.058743 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.090554 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108119 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.129988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6139 %
Double Excitation Contribution : 7.3861 %
||T1||/||T2|| : 3.5410
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 | 28 | | -0.322531 |
| 3 1 | 1 4 | 16 | | 0.848211 |
| 3 1 | 1 5 | 21 | | 0.284055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056940 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071040 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.079527 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078985 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.072467 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.062790 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.084794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192472
Printed all double excitations greater than 0.054355
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1087154708 2.9582984466
2 0.3196628577 8.6984688389
3 0.3446963836 9.3796657296
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.204071569020769
@@ 3 2 -123.993124182146317
@@ 3 3 -123.968090656271684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4780 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3968 %
||T1||/||T2|| : 13.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963564 |
| 3 1 | 2 5 | 22 | | -0.231093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.015766 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021163 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.016834 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.017078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2947 %
Double Excitation Contribution (+/-): 0.7181 % / 1.9872 %
||T1||/||T2|| : 5.9971
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 | 28 | | -0.274368 |
| 3 1 | 1 4 | 16 | | 0.918394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047949 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049297 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.037156 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.040719 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5716 %
Double Excitation Contribution (+/-): 0.6032 % / 1.8251 %
||T1||/||T2|| : 6.3387
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 | 28 | | 0.933563 |
| 3 1 | 1 4 | 16 | | 0.241748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | (-) 1789 | -0.032079 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.038480 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.054642 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.062395 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.047944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332300604 6.3465127824
2 0.2352836337 6.4023933561
3 0.6371260203 17.3370809279
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.079556979478852
@@ 4 2 -124.077503406116918
@@ 4 3 -123.675661019585064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9034 %
Double Excitation Contribution : 11.0966 %
||T1||/||T2|| : 2.8305
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 | 16 | | 0.658582 |
| 3 2 | 1 1 | 11 | | 0.658582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119922 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.071658 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.111344 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111344 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.071658 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.188577
Printed all double excitations greater than 0.066623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7253 %
Double Excitation Contribution : 10.2747 %
||T1||/||T2|| : 2.9551
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 | 16 | | 0.661602 |
| 3 2 | 1 1 | 11 | | -0.661602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.107012 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.072040 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.107012 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107012 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.072040 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.107012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189447
Printed all double excitations greater than 0.064108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5222 %
Double Excitation Contribution : 11.4778 %
||T1||/||T2|| : 2.7771
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 | 17 | | 0.655886 |
| 3 2 | 2 1 | 12 | | 0.655886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | -0.075340 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.117046 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | -0.075340 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.108325 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.108325 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.117046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.188172
Printed all double excitations greater than 0.067758
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
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 0.2310511550 6.2872217507
2 0.2343487909 6.3769549883
3 0.6385956892 17.3770726536
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.081735884865765
@@ 4 2 -124.078438248959941
@@ 4 3 -123.674191350663435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4667 %
Double Excitation Contribution (+/-): 1.0194 % / 2.5139 %
||T1||/||T2|| : 5.2252
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 | 16 | | 0.685916 |
| 3 2 | 1 1 | 11 | | 0.685916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052580 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.039380 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048099 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048099 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.039380 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1841 %
Double Excitation Contribution (+/-): 1.0375 % / 2.7783 %
||T1||/||T2|| : 5.0206
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 | 16 | | 0.685093 |
| 3 2 | 1 1 | 11 | | -0.685093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.059819 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039484 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.050865 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050865 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.039484 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6100 %
Double Excitation Contribution (+/-): 1.4158 % / 2.9742 %
||T1||/||T2|| : 4.6668
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 | 17 | | 0.682120 |
| 3 2 | 2 1 | 12 | | 0.682120 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.045020 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.059489 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.054951 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.045020 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.054951 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.059489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041904
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3127870398606092
Iter. 1: Coupled cluster CCSD energy : -124.3042403676143834
Iter. 2: Coupled cluster CCSD energy : -124.3124572114286650
Iter. 3: Coupled cluster CCSD energy : -124.3180804607951302
Iter. 4: Coupled cluster CCSD energy : -124.3176397947594580
Iter. 5: Coupled cluster CCSD energy : -124.3176773690616983
Iter. 6: Coupled cluster CCSD energy : -124.3174878392588170
Iter. 7: Coupled cluster CCSD energy : -124.3174403522629490
Iter. 8: Coupled cluster CCSD energy : -124.3174428859267664
Iter. 9: Coupled cluster CCSD energy : -124.3174458032524967
Iter. 10: Coupled cluster CCSD energy : -124.3174450182669517
Iter. 11: Coupled cluster CCSD energy : -124.3174458199659114
Iter. 12: Coupled cluster CCSD energy : -124.3174457276975602
Iter. 13: Coupled cluster CCSD energy : -124.3174457224998832
CCSD energy converged to within 0.10D-07 is -124.317445722500
Final 2-norm of the CC vector function: 1.73348019D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3127870399
Total CCSD energy: -124.3174457225
+--------------------------------------------+
! 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: 3902
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 0.2615913707 7.1182632936
2 0.2865064136 7.7962360990
3 0.3871119754 10.5338526950
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.055854351818866
@@ 1 2 -124.030939308902674
@@ 1 3 -123.930333747095887
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 : 92.4168 %
Double Excitation Contribution : 7.5832 %
||T1||/||T2|| : 3.4910
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 | 56 | | 0.672206 |
| 3 3 | 1 1 | 61 | | -0.672206 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.087476 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.087476 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.070578 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.070578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192267
Printed all double excitations greater than 0.055075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7528 %
Double Excitation Contribution : 7.2472 %
||T1||/||T2|| : 3.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.370486 |
| 2 2 | 1 1 | 56 | | 0.606237 |
| 3 3 | 1 1 | 61 | | 0.606237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.065765 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.070023 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.070023 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.062078 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.094369 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.062078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192616
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0312 %
Double Excitation Contribution : 8.9688 %
||T1||/||T2|| : 3.1859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.830618 |
| 2 2 | 1 1 | 56 | | 0.298034 |
| 3 3 | 1 1 | 61 | | 0.298034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.076639 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.075498 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.067988 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.098877 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.069607 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.067988 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.098877 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.069607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059896
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.2472742736 6.7286752631
2 0.2567395721 6.9862391396
3 0.2658416424 7.2339190703
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.070171448938652
@@ 1 2 -124.060706150350811
@@ 1 3 -124.051604080101669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4578 %
Double Excitation Contribution (+/-): 1.0899 % / 1.4523 %
||T1||/||T2|| : 6.1916
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 | 56 | | 0.680941 |
| 3 3 | 1 1 | 61 | | 0.680941 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.045393 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.044937 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.045393 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.044937 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3171 %
Double Excitation Contribution (+/-): 0.7843 % / 1.8986 %
||T1||/||T2|| : 6.0227
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 | 56 | | -0.689418 |
| 3 3 | 1 1 | 61 | | 0.689418 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.044898 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.046435 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.044898 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.046435 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9340 %
Double Excitation Contribution (+/-): 0.1947 % / 0.8714 %
||T1||/||T2|| : 9.6336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.939453 |
| 1 1 | 3 5 | 47 | | -0.272274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.024963 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.027868 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.027868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2087493273 5.6803581489
2 0.3600834231 9.7983683732
3 0.3888438965 10.5809806667
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.108696395192965
@@ 2 2 -123.957362299414456
@@ 2 3 -123.928601825950636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5797 %
Double Excitation Contribution : 6.4203 %
||T1||/||T2|| : 3.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.231812 |
| 2 1 | 1 5 | 21 | | 0.920761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055484 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.058271 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070080 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061808 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.051839 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.105368 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.058501 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.061808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193473
Printed all double excitations greater than 0.050677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8130 %
Double Excitation Contribution : 9.1870 %
||T1||/||T2|| : 3.1440
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 | 26 | | 0.891678 |
| 1 2 | 3 1 | 28 | | -0.197813 |
| 2 1 | 1 4 | 16 | | 0.256876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078612 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.092724 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.070292 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070361 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.144295 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | 1672 | 0.061949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190592
Printed all double excitations greater than 0.060620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4292 %
Double Excitation Contribution : 12.5708 %
||T1||/||T2|| : 2.6372
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 | 26 | | -0.316096 |
| 2 1 | 1 4 | 16 | | 0.833875 |
| 2 1 | 1 5 | 21 | | 0.235024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.199079 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091306 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.104971 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.103989 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.075594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.187007
Printed all double excitations greater than 0.070911
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1177069083 3.2029679063
2 0.3244905660 8.8298374644
3 0.3441793911 9.3655976476
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.199738814187214
@@ 2 2 -123.992955156480974
@@ 2 3 -123.973266331427851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3136 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5885 %
||T1||/||T2|| : 12.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962769 |
| 2 1 | 2 5 | 22 | | -0.231819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.021663 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9799 %
Double Excitation Contribution (+/-): 0.4476 % / 2.5726 %
||T1||/||T2|| : 5.6667
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 | 26 | | -0.368754 |
| 2 1 | 1 4 | 16 | | 0.881059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.035425 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.073462 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.063469 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.036600 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.036722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5997 %
Double Excitation Contribution (+/-): 0.3393 % / 2.0611 %
||T1||/||T2|| : 6.3766
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 | 26 | | 0.900235 |
| 1 2 | 3 1 | 28 | | -0.205054 |
| 2 1 | 1 4 | 16 | | 0.329396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.045045 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.036971 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.035908 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.056019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2087493273 5.6803581489
2 0.3600834231 9.7983683732
3 0.3888438965 10.5809806667
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.108696395192965
@@ 3 2 -123.957362299414442
@@ 3 3 -123.928601825950636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5797 %
Double Excitation Contribution : 6.4203 %
||T1||/||T2|| : 3.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.231812 |
| 3 1 | 1 5 | 21 | | 0.920761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055484 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.058271 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070080 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.061808 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.051839 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.105368 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.058501 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.061808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193473
Printed all double excitations greater than 0.050677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8130 %
Double Excitation Contribution : 9.1870 %
||T1||/||T2|| : 3.1440
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 | 28 | | 0.891678 |
| 1 3 | 3 1 | 30 | | -0.197813 |
| 3 1 | 1 4 | 16 | | 0.256876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.078612 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.144295 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | 1802 | 0.061949 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.070292 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.070361 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.092724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190592
Printed all double excitations greater than 0.060620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4292 %
Double Excitation Contribution : 12.5708 %
||T1||/||T2|| : 2.6372
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 | 28 | | -0.316096 |
| 3 1 | 1 4 | 16 | | 0.833875 |
| 3 1 | 1 5 | 21 | | 0.235024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.199079 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091306 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.075594 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.104971 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.103989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.187007
Printed all double excitations greater than 0.070911
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1177069083 3.2029679063
2 0.3244905660 8.8298374644
3 0.3441793911 9.3655976476
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.199738814187214
@@ 3 2 -123.992955156480974
@@ 3 3 -123.973266331427851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3136 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5885 %
||T1||/||T2|| : 12.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962769 |
| 3 1 | 2 5 | 22 | | -0.231819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.021663 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9799 %
Double Excitation Contribution (+/-): 0.4476 % / 2.5726 %
||T1||/||T2|| : 5.6667
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 | 28 | | -0.368754 |
| 3 1 | 1 4 | 16 | | 0.881059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.035425 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.073462 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.036722 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.063469 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.036600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5997 %
Double Excitation Contribution (+/-): 0.3393 % / 2.0611 %
||T1||/||T2|| : 6.3766
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 | 28 | | 0.900235 |
| 1 3 | 3 1 | 30 | | -0.205054 |
| 3 1 | 1 4 | 16 | | 0.329396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.056019 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.036971 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.035908 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.2615883849 7.1181820454
2 0.2638513159 7.1797595300
3 0.4244178194 11.5489963502
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.055857337635160
@@ 4 2 -124.053594406644663
@@ 4 3 -123.893027903064350
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 : 91.2393 %
Double Excitation Contribution : 8.7607 %
||T1||/||T2|| : 3.2272
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 | 16 | | 0.667911 |
| 3 2 | 1 1 | 11 | | 0.667911 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.071474 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073597 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.086922 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.066655 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.066655 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.086922 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.073597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191039
Printed all double excitations greater than 0.059197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5032 %
Double Excitation Contribution : 7.4968 %
||T1||/||T2|| : 3.5127
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 | 16 | | 0.672528 |
| 3 2 | 1 1 | 11 | | -0.672528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063752 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.088330 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063752 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063752 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.088330 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192357
Printed all double excitations greater than 0.054761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5647 %
Double Excitation Contribution : 95.4353 %
||T1||/||T2|| : 0.2187
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 | 16 | | 0.073663 |
| 3 2 | 1 1 | 11 | | 0.073663 |
| 4 1 | 1 5 | 9 | | 0.185251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.906811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.042730
Printed all double excitations greater than 0.195382
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.2567367295 6.9861617882
2 0.2606527508 7.0927221468
3 0.3898371666 10.6080089192
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.060708992962702
@@ 4 2 -124.056792971722501
@@ 4 3 -123.927608555918184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3171 %
Double Excitation Contribution (+/-): 0.7843 % / 1.8987 %
||T1||/||T2|| : 6.0227
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 | 16 | | 0.689416 |
| 3 2 | 1 1 | 11 | | 0.689416 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.044896 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.046437 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.044896 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8791 %
Double Excitation Contribution (+/-): 0.7902 % / 2.3307 %
||T1||/||T2|| : 5.5716
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 | 16 | | 0.688210 |
| 3 2 | 1 1 | 11 | | -0.688210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042618 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.036340 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.044909 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.046290 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.044909 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.046290 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2018 %
Double Excitation Contribution (+/-): 4.3657 % / 89.4325 %
||T1||/||T2|| : 0.2571
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 | 16 | | 0.174505 |
| 3 2 | 1 1 | 11 | | -0.174505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881153 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.201664 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.201664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.049807
Printed all double excitations greater than 0.193699
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3174457224998832
Iter. 1: Coupled cluster CC3 energy : -124.3283907248411850
Iter. 2: Coupled cluster CC3 energy : -124.3273809924431106
Iter. 3: Coupled cluster CC3 energy : -124.3286696627459378
Iter. 4: Coupled cluster CC3 energy : -124.3291118262644375
Iter. 5: Coupled cluster CC3 energy : -124.3291599879847240
Iter. 6: Coupled cluster CC3 energy : -124.3291206083886067
Iter. 7: Coupled cluster CC3 energy : -124.3291237423777460
Iter. 8: Coupled cluster CC3 energy : -124.3291237586139459
Iter. 9: Coupled cluster CC3 energy : -124.3291240318070408
Iter. 10: Coupled cluster CC3 energy : -124.3291240791347860
Iter. 11: Coupled cluster CC3 energy : -124.3291240918060794
Iter. 12: Coupled cluster CC3 energy : -124.3291241006221099
CC3 energy converged to within 0.10D-07 is -124.329124100622
Final 2-norm of the CC vector function: 4.51198436D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3174457225
Total CC3 energy: -124.3291241006
+--------------------------------------------+
! 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: 3902
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= 0.387112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437417435 6.6325502309
2 0.2538764396 6.9083293397
3 0.3771351664 10.2623699132
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.085382357103654
@@ 1 2 -124.075247661025728
@@ 1 3 -123.951988934178857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3003 %
Double Excitation Contribution : 14.6997 %
||T1||/||T2|| : 2.4089
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 | 56 | | 0.643892 |
| 3 3 | 1 1 | 61 | | -0.643892 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.134620 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.134620 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135675 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.184716
Printed all double excitations greater than 0.076680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6922 %
Double Excitation Contribution : 19.3078 %
||T1||/||T2|| : 2.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.330430 |
| 2 2 | 1 1 | 56 | | 0.568878 |
| 3 3 | 1 1 | 61 | | 0.568878 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.120406 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.120406 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.134577 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.250766 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.134577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.179658
Printed all double excitations greater than 0.087881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0805 %
Double Excitation Contribution : 13.9195 %
||T1||/||T2|| : 2.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.868981 |
| 2 2 | 1 1 | 56 | | 0.187010 |
| 3 3 | 1 1 | 61 | | 0.187010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.075104 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.080717 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.080717 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.096048 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.146533 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.086350 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.146533 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.086350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.185559
Printed all double excitations greater than 0.074618
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= 0.377135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243918 6.637335
2 0.254246 6.918399
3 0.377212 10.264469
Converged root to diff. -0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.951911784088182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3664 %
Double Excitation Contribution : 14.6336 %
||T1||/||T2|| : 2.4153
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 | 56 | | 0.644153 |
| 3 3 | 1 1 | 61 | | -0.644153 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.134292 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.134292 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135097 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.184788
Printed all double excitations greater than 0.076508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8548 %
Double Excitation Contribution : 19.1452 %
||T1||/||T2|| : 2.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.330705 |
| 2 2 | 1 1 | 56 | | 0.569505 |
| 3 3 | 1 1 | 61 | | 0.569505 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.119986 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.119986 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.133862 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.249017 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.133862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.179839
Printed all double excitations greater than 0.087510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1188 %
Double Excitation Contribution : 13.8812 %
||T1||/||T2|| : 2.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.868742 |
| 2 2 | 1 1 | 56 | | 0.188033 |
| 3 3 | 1 1 | 61 | | 0.188033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.075128 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.080469 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.080469 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.095492 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.146319 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.086280 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.146319 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.086280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.185600
Printed all double excitations greater than 0.074515
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= 0.254246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245902 6.691332
2 0.258225 7.026664
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= 0.258225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245845 6.689781
2 0.258115 7.023656
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= 0.258115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245845 6.689796
2 0.258117 7.023721
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 -124.071007107547501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0858 %
Double Excitation Contribution : 13.9142 %
||T1||/||T2|| : 2.4873
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 | 56 | | 0.647021 |
| 3 3 | 1 1 | 61 | | -0.647021 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.130444 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.130444 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.128987 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.128987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.185565
Printed all double excitations greater than 0.074603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5221 %
Double Excitation Contribution : 17.4779 %
||T1||/||T2|| : 2.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.333529 |
| 2 2 | 1 1 | 56 | | 0.575831 |
| 3 3 | 1 1 | 61 | | 0.575831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.115307 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.115307 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.126216 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.230790 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.126216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.181683
Printed all double excitations greater than 0.083613
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246022 6.694586
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246021 6.694563
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.083103443877391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1508 %
Double Excitation Contribution : 13.8492 %
||T1||/||T2|| : 2.4941
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 | 56 | | 0.647277 |
| 3 3 | 1 1 | 61 | | -0.647277 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.130130 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.130130 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.128399 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.128399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.185635
Printed all double excitations greater than 0.074429
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.265842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378408237 6.4719780348
2 0.2444493605 6.6518054696
3 0.2622203202 7.1353778805
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.091283276910019
@@ 1 2 -124.084674740080203
@@ 1 3 -124.066903780428191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4965 %
Double Excitation Contribution (+/-): 3.0210 % / 2.4825 %
||T1||/||T2|| : 4.1437
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 | 56 | | 0.675046 |
| 3 3 | 1 1 | 61 | | 0.675046 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067695 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067464 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067695 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067464 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.111485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1795 %
Double Excitation Contribution (+/-): 1.5910 % / 4.2295 %
||T1||/||T2|| : 4.0225
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 | 56 | | -0.676559 |
| 3 3 | 1 1 | 61 | | 0.676559 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.066644 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.069718 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.066644 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.069718 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.121470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3862 %
Double Excitation Contribution (+/-): 0.3253 % / 1.2885 %
||T1||/||T2|| : 7.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.945898 |
| 1 1 | 3 5 | 47 | | -0.266103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.028059 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028556 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.038605 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028556 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.038605 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.026964 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.026964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025407
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= 0.262220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237884 6.473166
2 0.244499 6.653167
3 0.262230 7.135637
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.066894275546758
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 : 94.5058 %
Double Excitation Contribution (+/-): 3.0144 % / 2.4798 %
||T1||/||T2|| : 4.1474
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 | 56 | | 0.675073 |
| 3 3 | 1 1 | 61 | | 0.675073 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067647 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067422 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067647 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067422 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.111304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1892 %
Double Excitation Contribution (+/-): 1.5887 % / 4.2221 %
||T1||/||T2|| : 4.0261
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 | 56 | | -0.676595 |
| 3 3 | 1 1 | 61 | | 0.676595 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.066594 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.069674 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.066594 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.069674 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.121285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3862 %
Double Excitation Contribution (+/-): 0.3253 % / 1.2885 %
||T1||/||T2|| : 7.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.945895 |
| 1 1 | 3 5 | 47 | | -0.266102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.028059 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028556 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.038605 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028556 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.038605 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.026964 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.026964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025407
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= 0.244499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238026 6.477016
2 0.244687 6.658277
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= 0.244687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238028 6.477065
2 0.244689 6.658323
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 -124.084435209495652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5554 %
Double Excitation Contribution (+/-): 2.9766 % / 2.4679 %
||T1||/||T2|| : 4.1674
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 | 56 | | 0.675263 |
| 3 3 | 1 1 | 61 | | 0.675263 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067383 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067163 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067383 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067163 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.110198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2407 %
Double Excitation Contribution (+/-): 1.5769 % / 4.1824 %
||T1||/||T2|| : 4.0452
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 | 56 | | -0.676799 |
| 3 3 | 1 1 | 61 | | 0.676799 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.066309 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.069409 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.066309 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.069409 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.120245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.047997
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238083 6.478568
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 -124.091041109374117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5729 %
Double Excitation Contribution (+/-): 2.9639 % / 2.4631 %
||T1||/||T2|| : 4.1745
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 | 56 | | 0.675327 |
| 3 3 | 1 1 | 61 | | 0.675327 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.067292 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.067067 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.067292 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.067067 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.109831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046592
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.388844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2062355470 5.6119547064
2 0.3496352592 9.5140593717
3 0.3702813111 10.0758670226
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.122888553652032
@@ 2 2 -123.979488841413229
@@ 2 3 -123.958842789502768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1650 %
Double Excitation Contribution : 8.8350 %
||T1||/||T2|| : 3.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.229142 |
| 2 1 | 1 5 | 21 | | 0.909289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090737 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081210 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063523 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065000 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064073 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.124230 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.067435 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190961
Printed all double excitations greater than 0.059448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5345 %
Double Excitation Contribution : 22.4655 %
||T1||/||T2|| : 1.8578
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 | 26 | | 0.715795 |
| 2 1 | 1 4 | 16 | | 0.469368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.152797 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.125705 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.106232 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.239904 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.105843 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.174035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.176107
Printed all double excitations greater than 0.094795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5738 %
Double Excitation Contribution : 24.4262 %
||T1||/||T2|| : 1.7590
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 | 26 | | -0.527814 |
| 2 1 | 1 4 | 16 | | 0.634025 |
| 2 1 | 1 5 | 21 | | 0.209806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.191257 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.124115 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.178126 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.180175 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.112001 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.132683 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.130634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.173866
Printed all double excitations greater than 0.098846
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= 0.370281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206321 5.614267
2 0.349887 9.520902
3 0.370608 10.084753
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= 0.370608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206319 5.614221
2 0.349882 9.520771
3 0.370602 10.084593
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 -123.958522123292482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2060 %
Double Excitation Contribution : 8.7940 %
||T1||/||T2|| : 3.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.229064 |
| 2 1 | 1 5 | 21 | | 0.909526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090221 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080630 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063415 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065147 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064056 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.123969 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.067324 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8298 %
Double Excitation Contribution : 22.1702 %
||T1||/||T2|| : 1.8736
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 | 26 | | 0.720348 |
| 2 1 | 1 4 | 16 | | 0.465432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.151559 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.125729 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.106102 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.236526 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.103435 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.174284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.176442
Printed all double excitations greater than 0.094171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7441 %
Double Excitation Contribution : 24.2559 %
||T1||/||T2|| : 1.7671
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 | 26 | | -0.523870 |
| 2 1 | 1 4 | 16 | | 0.638441 |
| 2 1 | 1 5 | 21 | | 0.210774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.192636 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.124373 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.177919 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.178603 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.110625 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.130549 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.129865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.174062
Printed all double excitations greater than 0.098501
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= 0.349882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206412 5.616753
2 0.350150 9.528067
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= 0.350150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206411 5.616716
2 0.350146 9.527966
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 -123.978977798570213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2499 %
Double Excitation Contribution : 8.7501 %
||T1||/||T2|| : 3.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.228934 |
| 2 1 | 1 5 | 21 | | 0.909791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089674 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080005 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063313 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065290 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064042 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.123693 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.067212 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191050
Printed all double excitations greater than 0.059161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1407 %
Double Excitation Contribution : 21.8593 %
||T1||/||T2|| : 1.8907
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 | 26 | | 0.725180 |
| 2 1 | 1 4 | 16 | | 0.461137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.150281 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.125728 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.105969 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.232888 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.100922 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.174563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.176794
Printed all double excitations greater than 0.093508
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207005 5.632887
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207002 5.632819
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 -124.122121816216719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5157 %
Double Excitation Contribution : 8.4843 %
||T1||/||T2|| : 3.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.228286 |
| 2 1 | 1 5 | 21 | | 0.911362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086231 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.076186 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.062668 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.066243 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063928 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.121949 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.066478 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.344179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190456142 3.2393959464
2 0.3106714443 8.4538000346
3 0.3401645362 9.2563478899
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.210078486426553
@@ 2 2 -124.018452656295977
@@ 2 3 -123.988959564394222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9890 %
Double Excitation Contribution (+/-): 0.1634 % / 0.8475 %
||T1||/||T2|| : 9.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962468 |
| 2 1 | 2 5 | 22 | | -0.225149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020257 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020282 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025652 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024046 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025856 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.027148 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6032 %
Double Excitation Contribution (+/-): 2.0051 % / 7.3917 %
||T1||/||T2|| : 3.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.903436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096600 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.094580 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.114092 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.135884 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.104713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.190371
Printed all double excitations greater than 0.061308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4219 %
Double Excitation Contribution (+/-): 0.9921 % / 4.5859 %
||T1||/||T2|| : 4.1143
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 | 26 | | 0.931541 |
| 1 2 | 3 1 | 28 | | -0.226341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.076560 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.060651 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.069628 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049701 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.053686 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.052525 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.084753 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.058219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047236
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= 0.340165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119051 3.239552
2 0.310756 8.456108
3 0.340189 9.257001
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.988935546171106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.1632 % / 0.8471 %
||T1||/||T2|| : 9.8984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962469 |
| 2 1 | 2 5 | 22 | | -0.225155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020250 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020251 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025620 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024036 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025865 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.027135 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6455 %
Double Excitation Contribution (+/-): 1.9915 % / 7.3630 %
||T1||/||T2|| : 3.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.903551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096592 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.094463 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.113562 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.135359 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.104377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4333 %
Double Excitation Contribution (+/-): 0.9885 % / 4.5782 %
||T1||/||T2|| : 4.1187
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 | 26 | | 0.931445 |
| 1 2 | 3 1 | 28 | | -0.226279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.076444 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.060532 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.069509 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049681 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.053532 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.052401 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.084690 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.058138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047188
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= 0.310756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119101 3.240911
2 0.311298 8.470848
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= 0.311298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119101 3.240909
2 0.311298 8.470855
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 -124.017825891410340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.1616 % / 0.8416 %
||T1||/||T2|| : 9.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962467 |
| 2 1 | 2 5 | 22 | | -0.225288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020162 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020038 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025391 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023991 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025869 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026916 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9713 %
Double Excitation Contribution (+/-): 1.8867 % / 7.1419 %
||T1||/||T2|| : 3.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.904591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096997 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.094038 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.109299 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.131117 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.100868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119387 3.248688
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119387 3.248687
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 -124.209737038022453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0365 %
Double Excitation Contribution (+/-): 0.1530 % / 0.8105 %
||T1||/||T2|| : 10.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962497 |
| 2 1 | 2 5 | 22 | | -0.225873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019689 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024175 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023677 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025832 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.025521 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.388844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2062355470 5.6119547064
2 0.3496352592 9.5140593717
3 0.3702813111 10.0758670226
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.122888553652032
@@ 3 2 -123.979488841413229
@@ 3 3 -123.958842789502768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1650 %
Double Excitation Contribution : 8.8350 %
||T1||/||T2|| : 3.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.229142 |
| 3 1 | 1 5 | 21 | | 0.909289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081210 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090737 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063523 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065000 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064073 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.124230 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.067435 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190961
Printed all double excitations greater than 0.059448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5345 %
Double Excitation Contribution : 22.4655 %
||T1||/||T2|| : 1.8578
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 | 28 | | 0.715795 |
| 3 1 | 1 4 | 16 | | 0.469368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.152797 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.174035 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.106232 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.105843 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.239904 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.125705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.176107
Printed all double excitations greater than 0.094795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5738 %
Double Excitation Contribution : 24.4262 %
||T1||/||T2|| : 1.7590
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 | 28 | | -0.527814 |
| 3 1 | 1 4 | 16 | | 0.634025 |
| 3 1 | 1 5 | 21 | | 0.209806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.191257 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.112001 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.180175 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.124115 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.178126 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.130634 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.132683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.173866
Printed all double excitations greater than 0.098846
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= 0.370281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206321 5.614267
2 0.349887 9.520902
3 0.370608 10.084753
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= 0.370608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206319 5.614221
2 0.349882 9.520771
3 0.370602 10.084593
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 -123.958522123292482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2060 %
Double Excitation Contribution : 8.7940 %
||T1||/||T2|| : 3.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.229064 |
| 3 1 | 1 5 | 21 | | 0.909526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080630 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090221 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063415 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065147 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064056 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.123969 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.067324 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8298 %
Double Excitation Contribution : 22.1702 %
||T1||/||T2|| : 1.8736
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 | 28 | | 0.720348 |
| 3 1 | 1 4 | 16 | | 0.465432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.151559 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.174284 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.106102 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.103435 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.236526 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.125729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.176442
Printed all double excitations greater than 0.094171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7441 %
Double Excitation Contribution : 24.2559 %
||T1||/||T2|| : 1.7671
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 | 28 | | -0.523870 |
| 3 1 | 1 4 | 16 | | 0.638441 |
| 3 1 | 1 5 | 21 | | 0.210774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.192636 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.110625 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.178603 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.124373 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.177919 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.129865 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.130549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.174062
Printed all double excitations greater than 0.098501
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= 0.349882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206412 5.616753
2 0.350150 9.528067
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= 0.350150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206411 5.616716
2 0.350146 9.527966
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 -123.978977798570213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2499 %
Double Excitation Contribution : 8.7501 %
||T1||/||T2|| : 3.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.228934 |
| 3 1 | 1 5 | 21 | | 0.909791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080005 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089674 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.063313 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065290 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064042 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.123693 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.067212 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191050
Printed all double excitations greater than 0.059161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1407 %
Double Excitation Contribution : 21.8593 %
||T1||/||T2|| : 1.8907
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 | 28 | | 0.725180 |
| 3 1 | 1 4 | 16 | | 0.461137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.150281 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.174563 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.105969 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.100922 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.232888 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.125728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.176794
Printed all double excitations greater than 0.093508
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207005 5.632887
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207002 5.632819
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 -124.122121816216719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5157 %
Double Excitation Contribution : 8.4843 %
||T1||/||T2|| : 3.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.228286 |
| 3 1 | 1 5 | 21 | | 0.911362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.076186 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086231 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.062668 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.066243 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063928 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.121949 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.066478 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.344179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190456142 3.2393959464
2 0.3106714443 8.4538000346
3 0.3401645362 9.2563478899
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.210078486426568
@@ 3 2 -124.018452656295977
@@ 3 3 -123.988959564394207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9890 %
Double Excitation Contribution (+/-): 0.1634 % / 0.8475 %
||T1||/||T2|| : 9.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962468 |
| 3 1 | 2 5 | 22 | | -0.225149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020257 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025652 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024046 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025856 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.027148 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021183 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6032 %
Double Excitation Contribution (+/-): 2.0051 % / 7.3917 %
||T1||/||T2|| : 3.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.903436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096600 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.135884 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.094580 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.114092 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.104713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.190371
Printed all double excitations greater than 0.061308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4219 %
Double Excitation Contribution (+/-): 0.9921 % / 4.5859 %
||T1||/||T2|| : 4.1143
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 | 28 | | 0.931541 |
| 1 3 | 3 1 | 30 | | -0.226341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.084753 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.069628 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.052525 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.049701 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.076560 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.053686 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.058219 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.060651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047236
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= 0.340165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119051 3.239552
2 0.310756 8.456108
3 0.340189 9.257001
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.988935546171106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.1632 % / 0.8471 %
||T1||/||T2|| : 9.8984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962469 |
| 3 1 | 2 5 | 22 | | -0.225155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020250 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025620 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.024036 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025865 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.027135 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021177 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6455 %
Double Excitation Contribution (+/-): 1.9915 % / 7.3630 %
||T1||/||T2|| : 3.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.903551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096592 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.135359 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.094463 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.113562 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.104377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4333 %
Double Excitation Contribution (+/-): 0.9885 % / 4.5782 %
||T1||/||T2|| : 4.1187
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 | 28 | | 0.931445 |
| 1 3 | 3 1 | 30 | | -0.226279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.084690 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.069509 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.052401 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.049681 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.076444 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.053532 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.058138 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.060532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047188
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= 0.310756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119101 3.240911
2 0.311298 8.470848
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= 0.311298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119101 3.240909
2 0.311298 8.470855
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 -124.017825891410340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.1616 % / 0.8416 %
||T1||/||T2|| : 9.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962467 |
| 3 1 | 2 5 | 22 | | -0.225288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.020162 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025391 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023991 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025869 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.026916 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021031 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9713 %
Double Excitation Contribution (+/-): 1.8867 % / 7.1419 %
||T1||/||T2|| : 3.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.904591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.096997 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.131117 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.094038 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.109299 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.100868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119387 3.248688
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119387 3.248687
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 -124.209737038022453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0365 %
Double Excitation Contribution (+/-): 0.1530 % / 0.8105 %
||T1||/||T2|| : 10.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962497 |
| 3 1 | 2 5 | 22 | | -0.225873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019689 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024175 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023677 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.025832 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.025521 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019631
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.424418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430487882 6.6136939571
2 0.2465226888 6.7082236017
3 0.3771973183 10.2640611523
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.086075312436577
@@ 4 2 -124.082601411811495
@@ 4 3 -123.951926782284445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6072 %
Double Excitation Contribution : 18.3928 %
||T1||/||T2|| : 2.1064
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 | 16 | | 0.629745 |
| 3 2 | 1 1 | 11 | | 0.629745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137565 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.133201 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.132612 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.132612 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.133201 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.137565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.180673
Printed all double excitations greater than 0.085774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9086 %
Double Excitation Contribution : 17.0914 %
||T1||/||T2|| : 2.2025
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 | 16 | | 0.634795 |
| 3 2 | 1 1 | 11 | | -0.634795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.131772 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.134227 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.131772 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.131772 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.134227 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.131772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.182108
Printed all double excitations greater than 0.082684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3828 %
Double Excitation Contribution : 96.6172 %
||T1||/||T2|| : 0.1871
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 | 16 | | 0.067133 |
| 3 2 | 1 1 | 11 | | 0.067133 |
| 4 1 | 1 5 | 9 | | 0.156201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.930025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.036785
Printed all double excitations greater than 0.196588
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= 0.377197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243920 6.637400
2 0.247323 6.730003
3 0.378471 10.298717
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= 0.378471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243895 6.636725
2 0.247299 6.729347
3 0.378437 10.297804
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.950686754538125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0393 %
Double Excitation Contribution : 17.9607 %
||T1||/||T2|| : 2.1372
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 | 16 | | 0.631478 |
| 3 2 | 1 1 | 11 | | 0.631478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.135054 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.131669 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129986 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129986 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.131669 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.135054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.181151
Printed all double excitations greater than 0.084760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3447 %
Double Excitation Contribution : 16.6553 %
||T1||/||T2|| : 2.2370
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 | 16 | | 0.636531 |
| 3 2 | 1 1 | 11 | | -0.636531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.128999 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.132754 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.128999 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.128999 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.132754 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.182587
Printed all double excitations greater than 0.081622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4146 %
Double Excitation Contribution : 96.5854 %
||T1||/||T2|| : 0.1880
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 | 16 | | 0.067537 |
| 3 2 | 1 1 | 11 | | 0.067537 |
| 4 1 | 1 5 | 9 | | 0.156922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.930072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.036957
Printed all double excitations greater than 0.196556
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= 0.247299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246002 6.694068
2 0.249243 6.782251
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= 0.249243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245972 6.693237
2 0.249213 6.781438
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 -124.079910833031605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0770 %
Double Excitation Contribution : 16.9230 %
||T1||/||T2|| : 2.2157
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 | 16 | | 0.635623 |
| 3 2 | 1 1 | 11 | | 0.635623 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128916 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.127846 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123591 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.123591 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.127846 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.182293
Printed all double excitations greater than 0.082275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3865 %
Double Excitation Contribution : 15.6135 %
||T1||/||T2|| : 2.3248
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 | 16 | | 0.640661 |
| 3 2 | 1 1 | 11 | | -0.640661 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.122267 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.129075 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.122267 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.122267 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.129075 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.122267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.183724
Printed all double excitations greater than 0.079028
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246021 6.694578
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.083102866729433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0988 %
Double Excitation Contribution : 16.9012 %
||T1||/||T2|| : 2.2174
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 | 16 | | 0.635708 |
| 3 2 | 1 1 | 11 | | 0.635708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128779 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.127791 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123454 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.123454 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.127791 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.182317
Printed all double excitations greater than 0.082222
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.389837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2428670920 6.6087497537
2 0.2444721925 6.6524267581
3 0.3268185986 8.8931864524
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.086257008573412
@@ 4 2 -124.084651908147933
@@ 4 3 -124.002305502062285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7667 %
Double Excitation Contribution (+/-): 1.6824 % / 4.5509 %
||T1||/||T2|| : 3.8785
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 | 16 | | 0.674922 |
| 3 2 | 1 1 | 11 | | 0.674922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067290 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.068726 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.071840 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.062178 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.062178 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.068726 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.071840 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.067290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.049933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0342 %
Double Excitation Contribution (+/-): 1.7488 % / 5.2170 %
||T1||/||T2|| : 3.6546
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 | 16 | | 0.672500 |
| 3 2 | 1 1 | 11 | | -0.672500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.060340 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.071333 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.069638 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.072138 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.063488 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.063488 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.069638 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.072138 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.071333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7713 %
Double Excitation Contribution (+/-): 9.5706 % / 83.6581 %
||T1||/||T2|| : 0.2695
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 | 16 | | 0.181473 |
| 3 2 | 1 1 | 11 | | -0.181473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.290384 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.846575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.052043
Printed all double excitations greater than 0.193110
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= 0.326819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243710 6.631685
2 0.245454 6.679147
3 0.329006 8.952705
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= 0.329006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243671 6.630622
2 0.245413 6.678037
3 0.328932 8.950707
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 -124.000191668541177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9819 %
Double Excitation Contribution (+/-): 1.6345 % / 4.3835 %
||T1||/||T2|| : 3.9518
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 | 16 | | 0.675775 |
| 3 2 | 1 1 | 11 | | 0.675775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.065266 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.067629 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.070772 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060033 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060033 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.067629 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.070772 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.065266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2685 %
Double Excitation Contribution (+/-): 1.6962 % / 5.0353 %
||T1||/||T2|| : 3.7223
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 | 16 | | 0.673431 |
| 3 2 | 1 1 | 11 | | -0.673431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.059085 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.069451 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.068475 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.071032 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.061419 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061419 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.068475 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.071032 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193151
Printed all double excitations greater than 0.051890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7960 %
Double Excitation Contribution (+/-): 9.4041 % / 83.8000 %
||T1||/||T2|| : 0.2700
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 | 16 | | 0.181842 |
| 3 2 | 1 1 | 11 | | -0.181842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.287774 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.848304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.052138
Printed all double excitations greater than 0.193084
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= 0.245413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244684 6.658189
2 0.246590 6.710068
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= 0.246590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244661 6.657554
2 0.246601 6.710353
Converged root to diff. -0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.082523175171502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2347 %
Double Excitation Contribution (+/-): 1.5778 % / 4.1874 %
||T1||/||T2|| : 4.0429
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 | 16 | | 0.676778 |
| 3 2 | 1 1 | 11 | | 0.676778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062863 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.066326 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.069455 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057499 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057499 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.066326 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.069455 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5481 %
Double Excitation Contribution (+/-): 1.6338 % / 4.8182 %
||T1||/||T2|| : 3.8078
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 | 16 | | 0.674539 |
| 3 2 | 1 1 | 11 | | -0.674539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.057610 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.067168 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.067097 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.069599 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.058947 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.058947 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.067097 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.069599 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.067168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050801
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244694 6.658449
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 -124.084430581097067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2398 %
Double Excitation Contribution (+/-): 1.5767 % / 4.1836 %
||T1||/||T2|| : 4.0448
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 | 16 | | 0.676796 |
| 3 2 | 1 1 | 11 | | 0.676796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062819 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.066305 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.069424 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057460 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057460 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.066305 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.069424 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048001
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0335595462
Total MP2 energy: -124.3006818282
Total CC2 energy: -124.3127870399
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2332298 | 6.34651 | 51188.027 | 91.41 |
| ^1A1 | 2 | 0.2367882 | 6.44333 | 51969.004 | 88.54 |
| ^1A1 | 3 | 0.3732036 | 10.15539 | 81908.728 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2245766 | 6.11104 | 49288.874 | 96.73 |
| ^3A1 | 2 | 0.2310527 | 6.28726 | 50710.210 | 96.47 |
| ^3A1 | 3 | 0.2618478 | 7.12524 | 57468.958 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2048318 | 5.57376 | 44955.379 | 94.90 |
| ^1B1 | 2 | 0.3610945 | 9.82588 | 79251.088 | 92.29 |
| ^1B1 | 3 | 0.3871061 | 10.53369 | 84959.961 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1087155 | 2.95830 | 23860.288 | 99.48 |
| ^3B1 | 2 | 0.3196629 | 8.69847 | 70157.887 | 97.29 |
| ^3B1 | 3 | 0.3446964 | 9.37967 | 75652.111 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2048318 | 5.57376 | 44955.379 | 94.90 |
| ^1B2 | 2 | 0.3610945 | 9.82588 | 79251.088 | 92.29 |
| ^1B2 | 3 | 0.3871061 | 10.53369 | 84959.961 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1087155 | 2.95830 | 23860.288 | 99.48 |
| ^3B2 | 2 | 0.3196629 | 8.69847 | 70157.887 | 97.29 |
| ^3B2 | 3 | 0.3446964 | 9.37967 | 75652.111 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2332301 | 6.34651 | 51188.081 | 88.90 |
| ^1A2 | 2 | 0.2352836 | 6.40239 | 51638.788 | 89.73 |
| ^1A2 | 3 | 0.6371260 | 17.33708 | 139832.997 | 88.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2310512 | 6.28722 | 50709.867 | 96.47 |
| ^3A2 | 2 | 0.2343488 | 6.37695 | 51433.614 | 96.18 |
| ^3A2 | 3 | 0.6385957 | 17.37707 | 140155.552 | 95.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0795572256
2 ^1A1 -124.0759988316
3 ^1A1 -123.9395834100
1 ^3A1 -124.0882104039
2 ^3A1 -124.0817343190
3 ^3A1 -124.0509391959
1 ^1B1 -124.1079552614
2 ^1B1 -123.9516925095
3 ^1B1 -123.9256809687
1 ^3B1 -124.2040715690
2 ^3B1 -123.9931241821
3 ^3B1 -123.9680906563
1 ^1B2 -124.1079552614
2 ^1B2 -123.9516925095
3 ^1B2 -123.9256809687
1 ^3B2 -124.2040715690
2 ^3B2 -123.9931241821
3 ^3B2 -123.9680906563
1 ^1A2 -124.0795569795
2 ^1A2 -124.0775034061
3 ^1A2 -123.6756610196
1 ^3A2 -124.0817358849
2 ^3A2 -124.0784382490
3 ^3A2 -123.6741913507
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3127870399
Total CCSD energy: -124.3174457225
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2615914 | 7.11826 | 57412.669 | 92.42 |
| ^1A1 | 2 | 0.2865064 | 7.79624 | 62880.889 | 92.75 |
| ^1A1 | 3 | 0.3871120 | 10.53385 | 84961.257 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2472743 | 6.72868 | 54270.430 | 97.46 |
| ^3A1 | 2 | 0.2567396 | 6.98624 | 56347.822 | 97.32 |
| ^3A1 | 3 | 0.2658416 | 7.23392 | 58345.496 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2087493 | 5.68036 | 45815.181 | 93.58 |
| ^1B1 | 2 | 0.3600834 | 9.79837 | 79029.176 | 90.81 |
| ^1B1 | 3 | 0.3888439 | 10.58098 | 85341.370 | 87.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177069 | 3.20297 | 25833.680 | 99.31 |
| ^3B1 | 2 | 0.3244906 | 8.82984 | 71217.447 | 96.98 |
| ^3B1 | 3 | 0.3441794 | 9.36560 | 75538.644 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2087493 | 5.68036 | 45815.181 | 93.58 |
| ^1B2 | 2 | 0.3600834 | 9.79837 | 79029.176 | 90.81 |
| ^1B2 | 3 | 0.3888439 | 10.58098 | 85341.370 | 87.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177069 | 3.20297 | 25833.680 | 99.31 |
| ^3B2 | 2 | 0.3244906 | 8.82984 | 71217.447 | 96.98 |
| ^3B2 | 3 | 0.3441794 | 9.36560 | 75538.644 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2615884 | 7.11818 | 57412.014 | 91.24 |
| ^1A2 | 2 | 0.2638513 | 7.17976 | 57908.670 | 92.50 |
| ^1A2 | 3 | 0.4244178 | 11.54900 | 93148.944 | 4.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2567367 | 6.98616 | 56347.199 | 97.32 |
| ^3A2 | 2 | 0.2606528 | 7.09272 | 57206.666 | 96.88 |
| ^3A2 | 3 | 0.3898372 | 10.60801 | 85559.368 | 6.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0558543518
2 ^1A1 -124.0309393089
3 ^1A1 -123.9303337471
1 ^3A1 -124.0701714489
2 ^3A1 -124.0607061504
3 ^3A1 -124.0516040801
1 ^1B1 -124.1086963952
2 ^1B1 -123.9573622994
3 ^1B1 -123.9286018260
1 ^3B1 -124.1997388142
2 ^3B1 -123.9929551565
3 ^3B1 -123.9732663314
1 ^1B2 -124.1086963952
2 ^1B2 -123.9573622994
3 ^1B2 -123.9286018260
1 ^3B2 -124.1997388142
2 ^3B2 -123.9929551565
3 ^3B2 -123.9732663314
1 ^1A2 -124.0558573376
2 ^1A2 -124.0535944066
3 ^1A2 -123.8930279031
1 ^3A2 -124.0607089930
2 ^3A2 -124.0567929717
3 ^3A2 -123.9276085559
Total SCF energy: -124.0335595462
Total RSTAR energy: -124.3174457225
Total CC3 energy: -124.3291241006
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2460207 | 6.69456 | 53995.292 | 86.15 |
| ^1A1 | 2 | 0.2581170 | 7.02372 | 56650.131 | 82.52 |
| ^1A1 | 3 | 0.3772123 | 10.26447 | 82788.533 | 86.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2380830 | 6.47857 | 52253.176 | 94.57 |
| ^3A1 | 2 | 0.2446889 | 6.65832 | 53703.004 | 94.24 |
| ^3A1 | 3 | 0.2622298 | 7.13564 | 57552.794 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2070023 | 5.63282 | 45431.750 | 91.52 |
| ^1B1 | 2 | 0.3501463 | 9.52797 | 76848.230 | 78.14 |
| ^1B1 | 3 | 0.3706020 | 10.08459 | 81337.732 | 75.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1193871 | 3.24869 | 26202.431 | 99.04 |
| ^3B1 | 2 | 0.3112982 | 8.47086 | 68322.059 | 90.97 |
| ^3B1 | 3 | 0.3401886 | 9.25700 | 74662.757 | 94.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2070023 | 5.63282 | 45431.750 | 91.52 |
| ^1B2 | 2 | 0.3501463 | 9.52797 | 76848.230 | 78.14 |
| ^1B2 | 3 | 0.3706020 | 10.08459 | 81337.732 | 75.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1193871 | 3.24869 | 26202.431 | 99.04 |
| ^3B2 | 2 | 0.3112982 | 8.47086 | 68322.059 | 90.97 |
| ^3B2 | 3 | 0.3401886 | 9.25700 | 74662.757 | 94.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2460212 | 6.69458 | 53995.419 | 83.10 |
| ^1A2 | 2 | 0.2492133 | 6.78144 | 54695.990 | 84.39 |
| ^1A2 | 3 | 0.3784373 | 10.29780 | 83057.396 | 3.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2446935 | 6.65845 | 53704.020 | 94.24 |
| ^3A2 | 2 | 0.2466009 | 6.71035 | 54122.647 | 93.55 |
| ^3A2 | 3 | 0.3289324 | 8.95071 | 72192.324 | 6.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0831034439
2 ^1A1 -124.0710071075
3 ^1A1 -123.9519117841
1 ^3A1 -124.0910411094
2 ^3A1 -124.0844352095
3 ^3A1 -124.0668942755
1 ^1B1 -124.1221218162
2 ^1B1 -123.9789777986
3 ^1B1 -123.9585221233
1 ^3B1 -124.2097370380
2 ^3B1 -124.0178258914
3 ^3B1 -123.9889355462
1 ^1B2 -124.1221218162
2 ^1B2 -123.9789777986
3 ^1B2 -123.9585221233
1 ^3B2 -124.2097370380
2 ^3B2 -124.0178258914
3 ^3B2 -123.9889355462
1 ^1A2 -124.0831028667
2 ^1A2 -124.0799108330
3 ^1A2 -123.9506867545
1 ^3A2 -124.0844305811
2 ^3A2 -124.0825231752
3 ^3A2 -124.0001916685
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1655.852 220.723
Date and time (Linux) : Wed Oct 9 15:38:19 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 36 seconds
Total wall time used in DALTON: 3 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 15:38:19 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink