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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:39:38 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 1.24740073 Isotope 1
5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.563386 0.000000 1.000000 0.000000
IC 22.563386 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22398.19 MHz ( 0.747123 cm-1)
@ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167
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
-26.383153 -7.696031 -1.631008 -0.787356 -0.441222
-0.246330
Huckel EWMO eigenvalues for symmetry : 2
-0.741550 -0.298350
Huckel EWMO eigenvalues for symmetry : 3
-0.741550 -0.298350
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:38 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.919422237 1.27D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.989313
@ MULPOP B 0.66; F -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.986362381 7.10D-01 -6.69D-02 5 1 1 0
Virial theorem: -V/T = 2.013472
@ MULPOP B 0.43; F -0.43;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.005984126 1.09D-01 -1.96D-02 5 1 1 0
Virial theorem: -V/T = 2.004340
@ MULPOP B 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.008176489 4.71D-02 -2.19D-03 5 1 1 0
Virial theorem: -V/T = 2.003810
@ MULPOP B 0.51; F -0.51;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.008832529 1.85D-02 -6.56D-04 5 1 1 0
Virial theorem: -V/T = 2.003869
@ MULPOP B 0.51; F -0.51;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.008949849 2.66D-03 -1.17D-04 5 1 1 0
Virial theorem: -V/T = 2.003860
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -124.008951482 3.51D-04 -1.63D-06 5 1 1 0
Virial theorem: -V/T = 2.003844
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -124.008951503 6.06D-05 -2.09D-08 5 1 1 0
Virial theorem: -V/T = 2.003845
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -124.008951503 6.19D-06 -3.17D-10 5 1 1 0
Virial theorem: -V/T = 2.003845
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -124.008951503 1.27D-06 -5.20D-12 5 1 1 0
Virial theorem: -V/T = 2.003845
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 11 -124.008951503 2.97D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.008951502982 2.97D-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 -26.23933042 -7.82082785 -1.47840748 -0.64850165 -0.46037136
0.14995881 0.40350341 0.45929193 0.84910349 1.03461194
1.60754623 1.62571901 2.26305401 4.05793394 4.21542496
8.09349473
2 B1 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154
4.08664089
3 B2 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154
4.08664089
4 A2 0.84910349 4.05793394
E(LUMO) : 0.03023529 au (symmetry 3)
- E(HOMO) : -0.46037136 au (symmetry 1)
------------------------------------------
gap : 0.49060664 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.008951502982
@ Nuclear repulsion: 13.235294117647
@ Electronic energy: -137.244245620629
@ Final gradient norm: 0.000000297089
Date and time (Linux) : Wed Oct 9 15:39:38 2019
Host name : nazare066.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 -0.0001 0.9997 -0.0039 -0.0202 -0.0137 0.0149 -0.5997
2 B :s -0.0001 -0.0006 0.0670 -0.7386 -0.8027 0.3686 -2.6026
3 B :s 0.0005 0.0032 -0.0110 0.1858 -0.0023 -0.0024 3.5494
4 B :pz 0.0004 0.0032 0.0576 -0.1454 0.4299 0.6483 0.5702
5 B :pz 0.0003 -0.0021 -0.0117 0.0789 -0.0724 0.4929 -0.5042
6 B :dxx -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670
7 B :dyy -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670
8 B :dzz 0.0002 -0.0004 0.0078 -0.0156 0.0251 -0.0201 -0.1955
9 F :s 1.0004 0.0001 -0.0072 0.0037 -0.0021 0.0190 0.0001
10 F :s 0.0030 0.0005 0.9506 0.1645 0.0094 -0.1730 -0.0682
11 F :s -0.0014 -0.0008 0.0264 0.0315 0.0161 -0.3734 -0.1184
12 F :pz -0.0008 -0.0006 -0.0303 0.6696 -0.5145 0.3798 0.0076
13 F :pz 0.0010 0.0011 -0.0034 0.0271 -0.0431 0.1345 0.0273
16 F :dzz -0.0006 -0.0000 0.0003 -0.0079 0.0024 0.0104 -0.0017
Orbital 8 9 10 11 12 13 14
1 B :s -0.2373 0.0000 -0.0452 0.1292 -0.1204 0.0939 0.0000
2 B :s -1.1007 0.0000 0.0583 2.4327 -0.6487 0.3315 0.0000
3 B :s 1.3833 -0.0000 0.4577 0.3184 0.4320 -0.7327 -0.0000
4 B :pz -1.5409 0.0000 0.2311 -0.2127 -0.4537 -0.5161 0.0000
5 B :pz 1.8263 -0.0000 0.1897 0.0757 0.3779 -0.3390 -0.0000
6 B :dxx -0.0554 -0.4999 -0.3892 -0.7417 -0.0074 0.1021 0.0110
7 B :dyy -0.0554 0.4999 -0.3892 -0.7417 -0.0074 0.1021 -0.0110
8 B :dzz -0.0144 0.0000 0.6096 -0.8884 0.0748 -0.4164 -0.0000
9 F :s 0.0355 0.0000 -0.0394 0.0259 0.1642 -0.6619 0.0000
10 F :s 0.0558 0.0000 -0.4164 0.1911 0.7164 -2.6832 0.0000
11 F :s -0.4950 -0.0000 -0.1048 -0.0945 -0.9806 4.0706 -0.0000
12 F :pz -0.3028 -0.0000 0.0549 0.0555 1.2931 0.4875 0.0000
13 F :pz 0.1177 0.0000 0.4970 -0.4032 -1.6285 -1.1282 -0.0000
14 F :dxx 0.0176 -0.0039 -0.0125 0.0099 0.0492 -0.1169 -0.5000
15 F :dyy 0.0176 0.0039 -0.0125 0.0099 0.0492 -0.1169 0.5000
16 F :dzz 0.0022 -0.0000 -0.0018 -0.0065 0.0321 -0.1890 -0.0000
Orbital 15
2 B :s 0.0814
3 B :s 0.1005
4 B :pz -0.3148
5 B :pz 0.0761
6 B :dxx -0.0235
7 B :dyy -0.0235
8 B :dzz -0.2567
9 F :s -0.1158
10 F :s -0.4799
11 F :s 0.6867
12 F :pz 0.1193
13 F :pz -0.3607
14 F :dxx -0.2912
15 F :dyy -0.2912
16 F :dzz 0.5874
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280
2 B :px -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182
3 B :dxz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220
4 F :px -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464
5 F :px -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823
6 F :dxz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280
2 B :py -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182
3 B :dyz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220
4 F :py -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464
5 F :py -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823
6 F :dyz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9999 -0.0220
2 F :dxy -0.0079 1.0001
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 15:39:38 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2393
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8208
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.2712127986596329
Iter. 1: Coupled cluster CC2 energy : -124.2702779715758510
Iter. 2: Coupled cluster CC2 energy : -124.2780846119458289
Iter. 3: Coupled cluster CC2 energy : -124.2834588681827483
Iter. 4: Coupled cluster CC2 energy : -124.2852706717487195
Iter. 5: Coupled cluster CC2 energy : -124.2857326062348733
Iter. 6: Coupled cluster CC2 energy : -124.2857894190418335
Iter. 7: Coupled cluster CC2 energy : -124.2859033652915883
Iter. 8: Coupled cluster CC2 energy : -124.2858978184083156
Iter. 9: Coupled cluster CC2 energy : -124.2858948317271341
Iter. 10: Coupled cluster CC2 energy : -124.2858966757608670
Iter. 11: Coupled cluster CC2 energy : -124.2858956001075654
Iter. 12: Coupled cluster CC2 energy : -124.2858955479479732
Iter. 13: Coupled cluster CC2 energy : -124.2858953921788583
Iter. 14: Coupled cluster CC2 energy : -124.2858950666467166
Iter. 15: Coupled cluster CC2 energy : -124.2858950070228445
Iter. 16: Coupled cluster CC2 energy : -124.2858949699151054
Iter. 17: Coupled cluster CC2 energy : -124.2858949706663907
CC2 energy converged to within 0.10D-07 is -124.285894970666
Final 2-norm of the CC vector function: 4.26827710D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0089515030
Total MP2 energy: -124.2712127987
Total CC2 energy: -124.2858949707
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1911221469 5.2006981711
2 0.1924638607 5.2372080590
3 0.3501068801 9.5268928289
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.094772823737671
@@ 1 2 -124.093431110006051
@@ 1 3 -123.935788090568224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6419 %
Double Excitation Contribution : 13.3581 %
||T1||/||T2|| : 2.5468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.638485 |
| 3 3 | 1 1 | 39 | | 0.638485 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.087698 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.087698 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.123904 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.209114 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.123904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.186163
Printed all double excitations greater than 0.073097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0536 %
Double Excitation Contribution : 9.9464 %
||T1||/||T2|| : 3.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.663890 |
| 3 3 | 1 1 | 39 | | -0.663890 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.072064 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.093281 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.072064 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.093281 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.127788 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.127788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.189793
Printed all double excitations greater than 0.063076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7040 %
Double Excitation Contribution : 6.2960 %
||T1||/||T2|| : 3.8579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.927531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.099028 |
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.052003 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.090770 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.090770 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.061782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.193602
Printed all double excitations greater than 0.050184
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870539523 5.0899969653
2 0.1919375042 5.2228851719
3 0.2335002475 6.3538649477
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.098841018320499
@@ 1 2 -124.093957466434901
@@ 1 3 -124.052394723173023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1143 %
Double Excitation Contribution (+/-): 2.2299 % / 1.6558 %
||T1||/||T2|| : 4.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.684362 |
| 3 3 | 1 1 | 39 | | 0.684362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.049709 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.045768 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.049709 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.045768 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.099687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8160 %
Double Excitation Contribution (+/-): 1.2154 % / 2.9686 %
||T1||/||T2|| : 4.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.684819 |
| 3 3 | 1 1 | 39 | | 0.684819 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.048802 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047913 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.048802 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.047913 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.110799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0710 %
Double Excitation Contribution (+/-): 0.2790 % / 0.6500 %
||T1||/||T2|| : 10.3266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.959757 |
| 1 1 | 3 3 | 25 | | -0.227278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.020180 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027185 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.032959 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027185 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.032959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019277
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1885021383 5.1294041099
2 0.3063962402 8.3374658114
3 0.3639008917 9.9022469781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.097392832356633
@@ 2 2 -123.979498730511224
@@ 2 3 -123.921994078975615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9791 %
Double Excitation Contribution : 7.0209 %
||T1||/||T2|| : 3.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.281762 |
| 2 1 | 1 3 | 11 | | 0.906973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.064732 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.104997 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086942 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098625 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.057536 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.059807 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192851
Printed all double excitations greater than 0.052994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0859 %
Double Excitation Contribution : 8.9141 %
||T1||/||T2|| : 3.1966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.932096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.083925 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.145562 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.121943 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.116239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8898 %
Double Excitation Contribution : 7.1102 %
||T1||/||T2|| : 3.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.889685 |
| 2 1 | 1 3 | 11 | | 0.317326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.061239 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.060993 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.106150 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.063561 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.101332 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.083977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065529696 2.8994537951
2 0.2795438720 7.6067757057
3 0.2929103168 7.9704951707
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.179342001045839
@@ 2 2 -124.006351098624293
@@ 2 3 -123.992984653821836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2671 %
Double Excitation Contribution (+/-): 0.1742 % / 0.5588 %
||T1||/||T2|| : 11.6377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.959675 |
| 2 1 | 2 3 | 12 | | -0.217695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019110 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.019636 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.020843 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025817 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.020342 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.018516 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1891 %
Double Excitation Contribution (+/-): 0.7080 % / 2.1028 %
||T1||/||T2|| : 5.8801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.531481 |
| 2 1 | 1 2 | 6 | | 0.797268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.038854 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.039374 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.039833 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040739 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.035603 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.033538 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.040234 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.035307 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0984 %
Double Excitation Contribution (+/-): 0.6816 % / 2.2200 %
||T1||/||T2|| : 5.7848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.846006 |
| 2 1 | 1 2 | 6 | | 0.464706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | (-) 657 | -0.034761 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.062991 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047923 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.054171 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.044080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034068
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1885021383 5.1294041099
2 0.3063962402 8.3374658114
3 0.3639008917 9.9022469781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.097392832356633
@@ 3 2 -123.979498730511224
@@ 3 3 -123.921994078975629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9791 %
Double Excitation Contribution : 7.0209 %
||T1||/||T2|| : 3.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.281762 |
| 3 1 | 1 3 | 11 | | 0.906973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.064732 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.104997 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098625 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.054043 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.086942 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.057536 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.059807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192851
Printed all double excitations greater than 0.052994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0859 %
Double Excitation Contribution : 8.9141 %
||T1||/||T2|| : 3.1966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.932096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.083925 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.121943 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.145562 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.116239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8898 %
Double Excitation Contribution : 7.1102 %
||T1||/||T2|| : 3.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.889685 |
| 3 1 | 1 3 | 11 | | 0.317326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.061239 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.063561 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.106150 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.083977 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.060993 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.101332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065529696 2.8994537951
2 0.2795438720 7.6067757057
3 0.2929103168 7.9704951707
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.179342001045853
@@ 3 2 -124.006351098624293
@@ 3 3 -123.992984653821836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2671 %
Double Excitation Contribution (+/-): 0.1742 % / 0.5588 %
||T1||/||T2|| : 11.6377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.959675 |
| 3 1 | 2 3 | 12 | | -0.217695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.019110 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.019636 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020342 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025817 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.018516 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.019096 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.020843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1891 %
Double Excitation Contribution (+/-): 0.7080 % / 2.1028 %
||T1||/||T2|| : 5.8801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.531481 |
| 3 1 | 1 2 | 6 | | 0.797268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.038854 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.040234 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040739 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.033538 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.035603 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039512 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.039833 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.035307 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.039374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0984 %
Double Excitation Contribution (+/-): 0.6816 % / 2.2200 %
||T1||/||T2|| : 5.7848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.846006 |
| 3 1 | 1 2 | 6 | | 0.464706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | (-) 743 | -0.034761 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.054171 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.062991 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.044080 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034068
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924646075 5.2372283827
2 0.1948187746 5.3012885282
3 0.6019244098 16.3791963802
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.093430363121527
@@ 4 2 -124.091076196020737
@@ 4 3 -123.683970560875025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1451 %
Double Excitation Contribution : 12.8549 %
||T1||/||T2|| : 2.6037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653081 |
| 3 2 | 1 1 | 7 | | 0.653081 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.130207 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.091765 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.121222 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.121222 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.091765 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.130207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.186703
Printed all double excitations greater than 0.071707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0513 %
Double Excitation Contribution : 11.9487 %
||T1||/||T2|| : 2.7146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.656462 |
| 3 2 | 1 1 | 7 | | -0.656462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.116656 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | 0.071339 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.092369 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.116656 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116656 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | -0.071339 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.092369 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.116656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.187671
Printed all double excitations greater than 0.069134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9748 %
Double Excitation Contribution : 13.0252 %
||T1||/||T2|| : 2.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.650757 |
| 3 2 | 2 1 | 8 | | 0.650757 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | -0.095793 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.116824 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.073405 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.126156 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.073405 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.116824 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | -0.095793 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.126156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.186521
Printed all double excitations greater than 0.072181
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.1919371701 5.2228760788
2 0.1940113101 5.2793163003
3 0.6032784779 16.4160424485
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.093957800600435
@@ 4 2 -124.091883660562885
@@ 4 3 -123.682616492737125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8159 %
Double Excitation Contribution (+/-): 1.2154 % / 2.9687 %
||T1||/||T2|| : 4.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.684818 |
| 3 2 | 1 1 | 7 | | 0.684818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057768 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.048805 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.047916 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053038 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053038 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.048805 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.047916 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5059 %
Double Excitation Contribution (+/-): 1.2308 % / 3.2634 %
||T1||/||T2|| : 4.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683773 |
| 3 2 | 1 1 | 7 | | -0.683773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.065412 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.048882 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.048055 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.055970 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055970 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.048882 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.048055 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.065412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9082 %
Double Excitation Contribution (+/-): 1.6788 % / 3.4130 %
||T1||/||T2|| : 4.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.680217 |
| 3 2 | 2 1 | 8 | | 0.680217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | -0.048405 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | 0.050145 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.059557 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.048995 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.064438 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.048995 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.059557 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | -0.048405 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | 0.050145 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.064438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045130
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.2858949706663907
Iter. 1: Coupled cluster CCSD energy : -124.2743973479306163
Iter. 2: Coupled cluster CCSD energy : -124.2830914675632386
Iter. 3: Coupled cluster CCSD energy : -124.2896891677361708
Iter. 4: Coupled cluster CCSD energy : -124.2892100087551768
Iter. 5: Coupled cluster CCSD energy : -124.2893094582648104
Iter. 6: Coupled cluster CCSD energy : -124.2890044075604834
Iter. 7: Coupled cluster CCSD energy : -124.2889263949996490
Iter. 8: Coupled cluster CCSD energy : -124.2889355504544824
Iter. 9: Coupled cluster CCSD energy : -124.2889410080791492
Iter. 10: Coupled cluster CCSD energy : -124.2889396660018093
Iter. 11: Coupled cluster CCSD energy : -124.2889412985208821
Iter. 12: Coupled cluster CCSD energy : -124.2889410909083807
Iter. 13: Coupled cluster CCSD energy : -124.2889410819850582
CCSD energy converged to within 0.10D-07 is -124.288941081985
Final 2-norm of the CC vector function: 3.76337558D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2858949707
Total CCSD energy: -124.2889410820
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290433352 6.2325861956
2 0.2484841962 6.7615989329
3 0.3688903141 10.0380160695
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.059897746758907
@@ 1 2 -124.040456885785574
@@ 1 3 -123.920050767842838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3056 %
Double Excitation Contribution : 7.6944 %
||T1||/||T2|| : 3.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.673253 |
| 3 3 | 1 1 | 39 | | -0.673253 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.101133 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.101133 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.068415 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2887 %
Double Excitation Contribution : 7.7113 %
||T1||/||T2|| : 3.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.348626 |
| 2 2 | 1 1 | 34 | | 0.613462 |
| 3 3 | 1 1 | 39 | | 0.613462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.087839 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.076311 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.076311 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.061145 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.094134 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.061145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192134
Printed all double excitations greater than 0.055539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6298 %
Double Excitation Contribution : 8.3702 %
||T1||/||T2|| : 3.3086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.842417 |
| 2 2 | 1 1 | 34 | | 0.285685 |
| 3 3 | 1 1 | 39 | | 0.285685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.088867 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.072667 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058077 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.068912 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.066313 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.068912 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.066313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191447
Printed all double excitations greater than 0.057863
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164585368 5.8901364111
2 0.2248956368 6.1197215810
3 0.2342172476 6.3733755136
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.072482545159403
@@ 1 2 -124.064045445151564
@@ 1 3 -124.054723834365390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3426 %
Double Excitation Contribution (+/-): 1.1709 % / 1.4865 %
||T1||/||T2|| : 6.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.205766 |
| 2 2 | 1 1 | 34 | | 0.671047 |
| 3 3 | 1 1 | 39 | | 0.671047 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.051273 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.049139 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.051273 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.049139 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1511 %
Double Excitation Contribution (+/-): 0.8528 % / 1.9961 %
||T1||/||T2|| : 5.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.690421 |
| 3 3 | 1 1 | 39 | | 0.690421 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.049753 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.053584 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.049753 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053584 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.055465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7973 %
Double Excitation Contribution (+/-): 0.2155 % / 0.9872 %
||T1||/||T2|| : 9.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.934314 |
| 1 1 | 3 3 | 25 | | -0.228629 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026636 |
| 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.022422 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.032195 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.032195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021933
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943309210 5.2880133553
2 0.3051892036 8.3046206769
3 0.3628756371 9.8743483805
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.094610160983081
@@ 2 2 -123.983751878348599
@@ 2 3 -123.926065444922585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6282 %
Double Excitation Contribution : 7.3718 %
||T1||/||T2|| : 3.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.256556 |
| 2 1 | 1 3 | 11 | | 0.910968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.139343 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057994 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054347 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.059422 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.054738 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.083304 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.057994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192487
Printed all double excitations greater than 0.054302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8529 %
Double Excitation Contribution : 9.1471 %
||T1||/||T2|| : 3.1516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.925364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095679 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.073193 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.169203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190634
Printed all double excitations greater than 0.060488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6913 %
Double Excitation Contribution : 14.3087 %
||T1||/||T2|| : 2.4472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.865286 |
| 2 1 | 1 3 | 11 | | 0.261180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084654 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.264974 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091879 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.185139
Printed all double excitations greater than 0.075654
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1157067528 3.1485409054
2 0.2819791432 7.6730428051
3 0.2941651190 8.0046400743
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.173234329211709
@@ 2 2 -124.006961938772747
@@ 2 3 -123.994775962983397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1793 %
Double Excitation Contribution (+/-): 0.1172 % / 0.7034 %
||T1||/||T2|| : 10.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.959369 |
| 2 1 | 2 3 | 12 | | -0.218358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.021931 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.033247 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3316 %
Double Excitation Contribution (+/-): 0.3624 % / 2.3060 %
||T1||/||T2|| : 6.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.721291 |
| 2 1 | 1 2 | 6 | | 0.631150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.042222 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.070915 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.032788 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.052336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9770 %
Double Excitation Contribution (+/-): 0.3680 % / 2.6550 %
||T1||/||T2|| : 5.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.694792 |
| 2 1 | 1 2 | 6 | | 0.661129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.060395 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062642 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.036228 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.035494 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.049870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034773
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943309210 5.2880133553
2 0.3051892036 8.3046206769
3 0.3628756371 9.8743483805
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.094610160983081
@@ 3 2 -123.983751878348599
@@ 3 3 -123.926065444922585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6282 %
Double Excitation Contribution : 7.3718 %
||T1||/||T2|| : 3.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.256556 |
| 3 1 | 1 3 | 11 | | 0.910968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.139343 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054738 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057994 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054347 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.059422 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.083304 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.057994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192487
Printed all double excitations greater than 0.054302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8529 %
Double Excitation Contribution : 9.1471 %
||T1||/||T2|| : 3.1516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.925364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.073193 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095679 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.169203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190634
Printed all double excitations greater than 0.060488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6913 %
Double Excitation Contribution : 14.3087 %
||T1||/||T2|| : 2.4472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.865286 |
| 3 1 | 1 3 | 11 | | 0.261180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.084654 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.264974 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091879 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.185139
Printed all double excitations greater than 0.075654
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1157067528 3.1485409054
2 0.2819791432 7.6730428051
3 0.2941651190 8.0046400743
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.173234329211709
@@ 3 2 -124.006961938772747
@@ 3 3 -123.994775962983397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1793 %
Double Excitation Contribution (+/-): 0.1172 % / 0.7034 %
||T1||/||T2|| : 10.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.959369 |
| 3 1 | 2 3 | 12 | | -0.218358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.021931 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.033247 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3316 %
Double Excitation Contribution (+/-): 0.3624 % / 2.3060 %
||T1||/||T2|| : 6.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.721291 |
| 3 1 | 1 2 | 6 | | 0.631150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.042222 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.070915 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.032788 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.052336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9770 %
Double Excitation Contribution (+/-): 0.3680 % / 2.6550 %
||T1||/||T2|| : 5.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.694792 |
| 3 1 | 1 2 | 6 | | 0.661129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.060395 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062642 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.036228 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.035494 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.049870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034773
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290405137 6.2325094178
2 0.2307929484 6.2801955905
3 0.4234009682 11.5213264195
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.059900568291781
@@ 4 2 -124.058148133634148
@@ 4 3 -123.865540113824778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3328 %
Double Excitation Contribution : 8.6672 %
||T1||/||T2|| : 3.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669697 |
| 3 2 | 1 1 | 7 | | 0.669697 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071361 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.100600 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064743 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.064743 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.100600 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.071361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1838 %
Double Excitation Contribution : 7.8162 %
||T1||/||T2|| : 3.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.672793 |
| 3 2 | 1 1 | 7 | | -0.672793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.061948 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.101920 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.061948 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.061948 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.101920 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.061948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1326 %
Double Excitation Contribution : 95.8674 %
||T1||/||T2|| : 0.2076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.057012 |
| 3 2 | 1 1 | 7 | | 0.057012 |
| 4 1 | 1 3 | 5 | | 0.183796 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.217803 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.217803 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.879324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.040657
Printed all double excitations greater than 0.195824
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2248916841 6.1196140228
2 0.2284553703 6.2165868567
3 0.3851682358 10.4809608511
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.064049397844457
@@ 4 2 -124.060485711661514
@@ 4 3 -123.903772846137429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1510 %
Double Excitation Contribution (+/-): 0.8528 % / 1.9962 %
||T1||/||T2|| : 5.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690419 |
| 3 2 | 1 1 | 7 | | 0.690419 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.049749 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.053587 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.049749 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.053587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8752 %
Double Excitation Contribution (+/-): 0.8512 % / 2.2736 %
||T1||/||T2|| : 5.5679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689662 |
| 3 2 | 1 1 | 7 | | -0.689662 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.049495 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.053368 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.049495 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.053368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4654 %
Double Excitation Contribution (+/-): 6.2237 % / 90.3109 %
||T1||/||T2|| : 0.1895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.130837 |
| 3 2 | 1 1 | 7 | | -0.130837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.234098 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.867993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.037231
Printed all double excitations greater than 0.196504
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.2889410819850582
Iter. 1: Coupled cluster CC3 energy : -124.3009096565397016
Iter. 2: Coupled cluster CC3 energy : -124.2997492311728678
Iter. 3: Coupled cluster CC3 energy : -124.3014730903799148
Iter. 4: Coupled cluster CC3 energy : -124.3021624783431491
Iter. 5: Coupled cluster CC3 energy : -124.3022824808760305
Iter. 6: Coupled cluster CC3 energy : -124.3022115941314212
Iter. 7: Coupled cluster CC3 energy : -124.3022196032684690
Iter. 8: Coupled cluster CC3 energy : -124.3022215995592603
Iter. 9: Coupled cluster CC3 energy : -124.3022223876982366
Iter. 10: Coupled cluster CC3 energy : -124.3022226063019673
Iter. 11: Coupled cluster CC3 energy : -124.3022227268451303
Iter. 12: Coupled cluster CC3 energy : -124.3022226933766490
Iter. 13: Coupled cluster CC3 energy : -124.3022226870838267
CC3 energy converged to within 0.10D-07 is -124.302222687084
Final 2-norm of the CC vector function: 2.77117613D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2889410820
Total CC3 energy: -124.3022226871
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.368890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030931398 5.5264454570
2 0.2032926441 5.5318742456
3 0.3570441597 9.7156658094
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.099129547303576
@@ 1 2 -124.098930042987718
@@ 1 3 -123.945178527389402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2451 %
Double Excitation Contribution : 24.7549 %
||T1||/||T2|| : 1.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.280725 |
| 2 2 | 1 1 | 34 | | 0.562573 |
| 3 3 | 1 1 | 39 | | 0.562573 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.146142 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.146142 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.154843 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.298809 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.154843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.173488
Printed all double excitations greater than 0.099509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8225 %
Double Excitation Contribution : 17.1775 %
||T1||/||T2|| : 2.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.635585 |
| 3 3 | 1 1 | 39 | | -0.635585 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.164024 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.164024 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.151760 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.151760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.182014
Printed all double excitations greater than 0.082892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7533 %
Double Excitation Contribution : 14.2467 %
||T1||/||T2|| : 2.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.882606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.134713 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.099401 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.099401 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.106013 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.110561 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.110561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.185206
Printed all double excitations greater than 0.075489
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= 0.357044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203628 5.541011
2 0.203828 5.546436
3 0.357178 9.719296
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= 0.357178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203626 5.540952
2 0.203820 5.546215
3 0.357176 9.719251
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.945046773952498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9466 %
Double Excitation Contribution : 17.0534 %
||T1||/||T2|| : 2.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.636080 |
| 3 3 | 1 1 | 39 | | -0.636080 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.163422 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.163422 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.150758 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.150758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.182150
Printed all double excitations greater than 0.082592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5720 %
Double Excitation Contribution : 24.4280 %
||T1||/||T2|| : 1.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.281394 |
| 2 2 | 1 1 | 34 | | 0.563823 |
| 3 3 | 1 1 | 39 | | 0.563823 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.145334 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.145334 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.153611 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.295774 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.153611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.173864
Printed all double excitations greater than 0.098849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8441 %
Double Excitation Contribution : 14.1559 %
||T1||/||T2|| : 2.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.882462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.134125 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.098903 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.098903 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.105088 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.109962 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.109962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.185304
Printed all double excitations greater than 0.075249
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= 0.203820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207482 5.645868
2 0.211702 5.760705
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= 0.211702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207312 5.641233
2 0.211355 5.751259
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= 0.211355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207315 5.641335
2 0.211368 5.751628
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.090854242092561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2699 %
Double Excitation Contribution : 15.7301 %
||T1||/||T2|| : 2.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.641386 |
| 3 3 | 1 1 | 39 | | -0.641386 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.156570 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.156570 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.140270 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.140270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.183597
Printed all double excitations greater than 0.079322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8352 %
Double Excitation Contribution : 21.1648 %
||T1||/||T2|| : 1.9300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.288622 |
| 2 2 | 1 1 | 34 | | 0.576002 |
| 3 3 | 1 1 | 39 | | 0.576002 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.136574 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.136574 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.140593 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.264274 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.140593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.177578
Printed all double excitations greater than 0.092010
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207401 5.643680
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.094821241043121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3023 %
Double Excitation Contribution : 15.6977 %
||T1||/||T2|| : 2.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.641510 |
| 3 3 | 1 1 | 39 | | -0.641510 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.156437 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.156437 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.139982 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.139982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.183633
Printed all double excitations greater than 0.079241
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.234217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017860000 5.4908763729
2 0.2067230411 5.6252200955
3 0.2331488352 6.3443025332
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.100436687132571
@@ 1 2 -124.095499646019334
@@ 1 3 -124.069073851865383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2643 %
Double Excitation Contribution (+/-): 3.8623 % / 2.8734 %
||T1||/||T2|| : 3.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671514 |
| 3 3 | 1 1 | 39 | | 0.671514 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.081437 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.080457 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.081437 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.080457 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.128314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9277 %
Double Excitation Contribution (+/-): 1.9815 % / 5.0908 %
||T1||/||T2|| : 3.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.673407 |
| 3 3 | 1 1 | 39 | | 0.673407 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.079339 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.084071 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.079339 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.084071 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.137122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.3905 % / 1.4445 %
||T1||/||T2|| : 7.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.951081 |
| 1 1 | 3 3 | 25 | | -0.226676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.030885 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.035286 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046861 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.035286 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046861 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027512 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.233149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201775 5.490586
2 0.206748 5.625908
3 0.233151 6.344348
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.069072163330006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2643 %
Double Excitation Contribution (+/-): 3.8623 % / 2.8734 %
||T1||/||T2|| : 3.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671514 |
| 3 3 | 1 1 | 39 | | 0.671514 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.081437 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.080458 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.081437 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.080458 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.128314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9325 %
Double Excitation Contribution (+/-): 1.9802 % / 5.0873 %
||T1||/||T2|| : 3.6262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.673425 |
| 3 3 | 1 1 | 39 | | 0.673425 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.079309 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.084050 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.079309 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.084050 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.137042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192803
Printed all double excitations greater than 0.053169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.3905 % / 1.4445 %
||T1||/||T2|| : 7.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.951082 |
| 1 1 | 3 3 | 25 | | -0.226676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.030885 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.035286 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046860 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.035286 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046860 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027512 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.206748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202219 5.502648
2 0.207220 5.638736
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= 0.207220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202223 5.502775
2 0.207224 5.638854
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.094998604408985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3891 %
Double Excitation Contribution (+/-): 3.7707 % / 2.8402 %
||T1||/||T2|| : 3.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671917 |
| 3 3 | 1 1 | 39 | | 0.671917 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.080822 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.079775 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.080822 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.079775 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.125966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193276
Printed all double excitations greater than 0.051423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0523 %
Double Excitation Contribution (+/-): 1.9518 % / 4.9960 %
||T1||/||T2|| : 3.6597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.673892 |
| 3 3 | 1 1 | 39 | | 0.673892 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.078688 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.083482 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.078688 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.083482 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.134889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052717
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202278 5.504275
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 -124.099944298301381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4078 %
Double Excitation Contribution (+/-): 3.7555 % / 2.8368 %
||T1||/||T2|| : 3.7642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671986 |
| 3 3 | 1 1 | 39 | | 0.671986 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.080725 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.079717 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.080725 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.079717 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.125572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051351
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.362876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1902634248 5.1773311538
2 0.2972722879 8.0891904400
3 0.3399391324 9.2502143405
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.111959262265671
@@ 2 2 -124.004950399220775
@@ 2 3 -123.962283554655158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2470 %
Double Excitation Contribution : 11.7530 %
||T1||/||T2|| : 2.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.259882 |
| 2 1 | 1 3 | 11 | | 0.886546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.168402 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092286 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069467 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098351 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.094850 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.090556 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.081308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.187880
Printed all double excitations greater than 0.068565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2907 %
Double Excitation Contribution : 18.7093 %
||T1||/||T2|| : 2.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.863598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.161823 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.142354 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.127286 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.230803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.180323
Printed all double excitations greater than 0.086509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6968 %
Double Excitation Contribution : 30.3032 %
||T1||/||T2|| : 1.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.206411 |
| 2 1 | 1 2 | 6 | | 0.749565 |
| 2 1 | 1 3 | 11 | | 0.273356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118713 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.300970 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.253592 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.203617 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.166969
Printed all double excitations greater than 0.110097
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= 0.339939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190439 5.182100
2 0.297531 8.096231
3 0.340542 9.266617
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= 0.340542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190433 5.181933
2 0.297522 8.095994
3 0.340526 9.266181
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.961696788801561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3594 %
Double Excitation Contribution : 11.6406 %
||T1||/||T2|| : 2.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.259566 |
| 2 1 | 1 3 | 11 | | 0.887260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.167872 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.091248 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069306 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.097497 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.094594 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.089421 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.080083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.187999
Printed all double excitations greater than 0.068237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5160 %
Double Excitation Contribution : 18.4840 %
||T1||/||T2|| : 2.1000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.865184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.160658 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.140957 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125151 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.229909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.180572
Printed all double excitations greater than 0.085986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0784 %
Double Excitation Contribution : 29.9216 %
||T1||/||T2|| : 1.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.204965 |
| 2 1 | 1 2 | 6 | | 0.752404 |
| 2 1 | 1 3 | 11 | | 0.273617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118338 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.301777 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.250409 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.200132 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.138669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.167426
Printed all double excitations greater than 0.109401
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= 0.297522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190749 5.190536
2 0.297983 8.108532
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= 0.297983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190744 5.190415
2 0.297977 8.108366
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.004245704919512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5546 %
Double Excitation Contribution : 11.4454 %
||T1||/||T2|| : 2.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.258883 |
| 2 1 | 1 3 | 11 | | 0.888542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.166935 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089480 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069017 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096000 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.094166 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.087465 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.077862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188207
Printed all double excitations greater than 0.067662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9059 %
Double Excitation Contribution : 18.0941 %
||T1||/||T2|| : 2.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.867935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.158581 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.138537 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.121409 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.228405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.181004
Printed all double excitations greater than 0.085074
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191457 5.209812
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191451 5.209658
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.110771278706082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9732 %
Double Excitation Contribution : 11.0268 %
||T1||/||T2|| : 2.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.257604 |
| 2 1 | 1 3 | 11 | | 0.891232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.164820 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085564 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068358 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.092654 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.093209 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.083238 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188651
Printed all double excitations greater than 0.066413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.294165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174379628 3.1956495262
2 0.2705342039 7.3616101630
3 0.2870836169 7.8119426009
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.184784724299405
@@ 2 2 -124.031688483229388
@@ 2 3 -124.015139070143732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6590 %
Double Excitation Contribution (+/-): 0.2299 % / 1.1111 %
||T1||/||T2|| : 8.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958057 |
| 2 1 | 2 3 | 12 | | -0.212561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025987 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024727 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030395 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.038593 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1839 %
Double Excitation Contribution (+/-): 1.6438 % / 7.1723 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.325431 |
| 2 1 | 1 2 | 6 | | 0.864230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092684 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126526 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.102503 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.121177 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.080951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.190981
Printed all double excitations greater than 0.059384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2942 %
Double Excitation Contribution (+/-): 0.9734 % / 4.7324 %
||T1||/||T2|| : 4.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.906213 |
| 2 1 | 1 2 | 6 | | 0.276205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079888 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065661 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.073513 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.051233 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.095333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047774
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= 0.287084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117452 3.196029
2 0.270684 7.365681
3 0.287149 7.813714
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.015073982973348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6622 %
Double Excitation Contribution (+/-): 0.2291 % / 1.1087 %
||T1||/||T2|| : 8.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958062 |
| 2 1 | 2 3 | 12 | | -0.212565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025949 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024656 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030309 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.038560 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2563 %
Double Excitation Contribution (+/-): 1.6239 % / 7.1198 %
||T1||/||T2|| : 3.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.327885 |
| 2 1 | 1 2 | 6 | | 0.863746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092392 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126328 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.101593 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.120215 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.080370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191056
Printed all double excitations greater than 0.059139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3115 %
Double Excitation Contribution (+/-): 0.9683 % / 4.7202 %
||T1||/||T2|| : 4.0718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.905463 |
| 2 1 | 1 2 | 6 | | 0.278954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.079610 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065346 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.073215 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.051168 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.095112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047701
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= 0.270684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117486 3.196945
2 0.270992 7.374061
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= 0.270992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117486 3.196948
2 0.270992 7.374061
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 -124.031230907736330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6704 %
Double Excitation Contribution (+/-): 0.2271 % / 1.1025 %
||T1||/||T2|| : 8.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958069 |
| 2 1 | 2 3 | 12 | | -0.212625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025879 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024473 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030113 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.038499 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4220 %
Double Excitation Contribution (+/-): 1.5727 % / 7.0053 %
||T1||/||T2|| : 3.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.333206 |
| 2 1 | 1 2 | 6 | | 0.862744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.091930 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126257 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.099245 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.117850 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.078699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191230
Printed all double excitations greater than 0.058576
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117767 3.204598
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117767 3.204601
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 -124.184455752344348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2116 % / 1.0523 %
||T1||/||T2|| : 8.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958136 |
| 2 1 | 2 3 | 12 | | -0.213023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025329 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022932 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028631 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.037907 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.034040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022485
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.362876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1902634248 5.1773311538
2 0.2972722879 8.0891904400
3 0.3399391324 9.2502143405
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.111959262265685
@@ 3 2 -124.004950399220775
@@ 3 3 -123.962283554655158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2470 %
Double Excitation Contribution : 11.7530 %
||T1||/||T2|| : 2.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.259882 |
| 3 1 | 1 3 | 11 | | 0.886546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.168402 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098351 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069467 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.081308 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.092286 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.094850 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.090556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.187880
Printed all double excitations greater than 0.068565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2907 %
Double Excitation Contribution : 18.7093 %
||T1||/||T2|| : 2.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.863598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.142354 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.161823 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.127286 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.230803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.180323
Printed all double excitations greater than 0.086509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6968 %
Double Excitation Contribution : 30.3032 %
||T1||/||T2|| : 1.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.206411 |
| 3 1 | 1 2 | 6 | | 0.749565 |
| 3 1 | 1 3 | 11 | | 0.273356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118713 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.300970 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.203617 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.253592 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.166969
Printed all double excitations greater than 0.110097
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= 0.339939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190439 5.182100
2 0.297531 8.096231
3 0.340542 9.266617
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= 0.340542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190433 5.181933
2 0.297522 8.095994
3 0.340526 9.266181
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.961696788801561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3594 %
Double Excitation Contribution : 11.6406 %
||T1||/||T2|| : 2.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.259566 |
| 3 1 | 1 3 | 11 | | 0.887260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.167872 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.097497 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069306 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.080083 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.091248 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.094594 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.089421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.187999
Printed all double excitations greater than 0.068237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5160 %
Double Excitation Contribution : 18.4840 %
||T1||/||T2|| : 2.1000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.865184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.140957 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.160658 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.125151 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.229909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.180572
Printed all double excitations greater than 0.085986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0784 %
Double Excitation Contribution : 29.9216 %
||T1||/||T2|| : 1.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.204965 |
| 3 1 | 1 2 | 6 | | 0.752404 |
| 3 1 | 1 3 | 11 | | 0.273617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.118338 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.301777 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.200132 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.250409 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.138669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.167426
Printed all double excitations greater than 0.109401
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= 0.297522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190749 5.190536
2 0.297983 8.108532
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= 0.297983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190744 5.190415
2 0.297977 8.108366
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.004245704919512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5546 %
Double Excitation Contribution : 11.4454 %
||T1||/||T2|| : 2.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.258883 |
| 3 1 | 1 3 | 11 | | 0.888542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.166935 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096000 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069017 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.077862 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089480 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.094166 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.087465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188207
Printed all double excitations greater than 0.067662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9059 %
Double Excitation Contribution : 18.0941 %
||T1||/||T2|| : 2.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.867935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.138537 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.158581 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.121409 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.228405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.181004
Printed all double excitations greater than 0.085074
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191457 5.209812
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191451 5.209658
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.110771278706082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9732 %
Double Excitation Contribution : 11.0268 %
||T1||/||T2|| : 2.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.257604 |
| 3 1 | 1 3 | 11 | | 0.891232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.164820 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092654 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068358 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073146 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085564 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.093209 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.083238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188651
Printed all double excitations greater than 0.066413
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.294165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174379628 3.1956495262
2 0.2705342039 7.3616101630
3 0.2870836169 7.8119426009
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.184784724299405
@@ 3 2 -124.031688483229388
@@ 3 3 -124.015139070143732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6590 %
Double Excitation Contribution (+/-): 0.2299 % / 1.1111 %
||T1||/||T2|| : 8.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958057 |
| 3 1 | 2 3 | 12 | | -0.212561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025987 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030395 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.038593 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036396 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1839 %
Double Excitation Contribution (+/-): 1.6438 % / 7.1723 %
||T1||/||T2|| : 3.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.325431 |
| 3 1 | 1 2 | 6 | | 0.864230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092684 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126526 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.121177 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.102503 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.080951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.190981
Printed all double excitations greater than 0.059384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2942 %
Double Excitation Contribution (+/-): 0.9734 % / 4.7324 %
||T1||/||T2|| : 4.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.906213 |
| 3 1 | 1 2 | 6 | | 0.276205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.073513 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079888 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.051233 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.095333 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047774
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= 0.287084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117452 3.196029
2 0.270684 7.365681
3 0.287149 7.813714
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.015073982973348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6622 %
Double Excitation Contribution (+/-): 0.2291 % / 1.1087 %
||T1||/||T2|| : 8.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958062 |
| 3 1 | 2 3 | 12 | | -0.212565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025949 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030309 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.038560 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036318 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2563 %
Double Excitation Contribution (+/-): 1.6239 % / 7.1198 %
||T1||/||T2|| : 3.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.327885 |
| 3 1 | 1 2 | 6 | | 0.863746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.092392 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126328 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.120215 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.101593 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.080370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191056
Printed all double excitations greater than 0.059139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3115 %
Double Excitation Contribution (+/-): 0.9683 % / 4.7202 %
||T1||/||T2|| : 4.0718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.905463 |
| 3 1 | 1 2 | 6 | | 0.278954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.073215 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.079610 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.051168 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.095112 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047701
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= 0.270684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117486 3.196945
2 0.270992 7.374061
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= 0.270992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117486 3.196948
2 0.270992 7.374061
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 -124.031230907736330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6704 %
Double Excitation Contribution (+/-): 0.2271 % / 1.1025 %
||T1||/||T2|| : 8.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958069 |
| 3 1 | 2 3 | 12 | | -0.212625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025879 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030113 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.038499 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.036089 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4220 %
Double Excitation Contribution (+/-): 1.5727 % / 7.0053 %
||T1||/||T2|| : 3.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.333206 |
| 3 1 | 1 2 | 6 | | 0.862744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.091930 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.126257 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.117850 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.099245 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.078699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191230
Printed all double excitations greater than 0.058576
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117767 3.204598
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117767 3.204601
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 -124.184455752344348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2116 % / 1.0523 %
||T1||/||T2|| : 8.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958136 |
| 3 1 | 2 3 | 12 | | -0.213023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.025329 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028631 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.037907 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.034040 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022485
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.423401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016077609 5.4860262427
2 0.2049903166 5.5780702642
3 0.3685358277 10.0283700023
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.100614926142129
@@ 4 2 -124.097232370486921
@@ 4 3 -123.933686859399174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2181 %
Double Excitation Contribution : 21.7819 %
||T1||/||T2|| : 1.8950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.617557 |
| 3 2 | 1 1 | 7 | | 0.617557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.154530 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.162945 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.151020 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.151020 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.162945 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.154530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.176882
Printed all double excitations greater than 0.093342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0172 %
Double Excitation Contribution : 20.9828 %
||T1||/||T2|| : 1.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.620722 |
| 3 2 | 1 1 | 7 | | -0.620722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.150376 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.163392 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.150376 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.150376 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.163392 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.150376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.177783
Printed all double excitations greater than 0.091614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7709 %
Double Excitation Contribution : 97.2291 %
||T1||/||T2|| : 0.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.045811 |
| 3 2 | 1 1 | 7 | | 0.045811 |
| 4 1 | 1 3 | 5 | | 0.152767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.928191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.033292
Printed all double excitations greater than 0.197210
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= 0.368536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203300 5.532081
2 0.206568 5.621003
3 0.370478 10.081218
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= 0.370478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203245 5.530570
2 0.206517 5.619603
3 0.370411 10.079399
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.931811575645909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0195 %
Double Excitation Contribution : 20.9805 %
||T1||/||T2|| : 1.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.620819 |
| 3 2 | 1 1 | 7 | | 0.620819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.150262 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.160295 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.146500 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146500 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.160295 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.150262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.177786
Printed all double excitations greater than 0.091609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8393 %
Double Excitation Contribution : 20.1607 %
||T1||/||T2|| : 1.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.624050 |
| 3 2 | 1 1 | 7 | | -0.624050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.145631 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.160856 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.145631 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.145631 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.160856 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.178706
Printed all double excitations greater than 0.089801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8107 %
Double Excitation Contribution : 97.1893 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.046428 |
| 3 2 | 1 1 | 7 | | 0.046428 |
| 4 1 | 1 3 | 5 | | 0.153743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.927884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.033530
Printed all double excitations greater than 0.197169
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= 0.206517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207425 5.644312
2 0.210414 5.725653
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= 0.210414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207339 5.641983
2 0.210336 5.723521
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.091887154353245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9653 %
Double Excitation Contribution : 19.0347 %
||T1||/||T2|| : 2.0624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.628684 |
| 3 2 | 1 1 | 7 | | 0.628684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.139573 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.153423 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.135226 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.135226 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.153423 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.179961
Printed all double excitations greater than 0.087257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8221 %
Double Excitation Contribution : 18.1779 %
||T1||/||T2|| : 2.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.632016 |
| 3 2 | 1 1 | 7 | | -0.632016 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.133841 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.154257 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.133841 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.133841 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.154257 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.133841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.180911
Printed all double excitations greater than 0.085271
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207401 5.643681
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.094821210455137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9963 %
Double Excitation Contribution : 19.0037 %
||T1||/||T2|| : 2.0645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.628806 |
| 3 2 | 1 1 | 7 | | 0.628806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.139389 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.153337 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.135033 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.135033 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.153337 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.179996
Printed all double excitations greater than 0.087186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.385168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2034531057 5.5362406285
2 0.2044170494 5.5624708712
3 0.3105257229 8.4498347533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.098769581361353
@@ 4 2 -124.097805637651931
@@ 4 3 -123.991696964170828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0825 %
Double Excitation Contribution (+/-): 2.1760 % / 5.7415 %
||T1||/||T2|| : 3.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.670084 |
| 3 2 | 1 1 | 7 | | 0.670084 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.077928 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.083447 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.088002 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.073754 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.073754 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.083447 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.088002 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191919
Printed all double excitations greater than 0.056276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6147 %
Double Excitation Contribution (+/-): 2.2336 % / 6.1518 %
||T1||/||T2|| : 3.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.668453 |
| 3 2 | 1 1 | 7 | | -0.668453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.081034 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.084183 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.088461 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.074927 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.074927 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.084183 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.088461 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.081034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.191431
Printed all double excitations greater than 0.057915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8067 %
Double Excitation Contribution (+/-): 13.2259 % / 83.9674 %
||T1||/||T2|| : 0.1699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.117133 |
| 3 2 | 1 1 | 7 | | -0.117133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.219075 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.345529 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.847735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.033506
Printed all double excitations greater than 0.197173
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= 0.310526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205181 5.583255
2 0.206349 5.615038
3 0.313832 8.539793
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= 0.313832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205109 5.581298
2 0.206269 5.612852
3 0.313692 8.535980
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= 0.313692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205108 5.581263
2 0.206267 5.612819
3 0.313697 8.536143
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.988525202455747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5189 %
Double Excitation Contribution (+/-): 2.0760 % / 5.4052 %
||T1||/||T2|| : 3.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.671799 |
| 3 2 | 1 1 | 7 | | 0.671799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074338 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.081348 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.086045 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069898 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069898 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.081348 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.086045 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0622 %
Double Excitation Contribution (+/-): 2.1272 % / 5.8106 %
||T1||/||T2|| : 3.4056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.670221 |
| 3 2 | 1 1 | 7 | | -0.670221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.077736 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.081997 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.086432 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.071206 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.071206 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.081997 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.086432 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.191898
Printed all double excitations greater than 0.056348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8673 %
Double Excitation Contribution (+/-): 12.9950 % / 84.1377 %
||T1||/||T2|| : 0.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.118425 |
| 3 2 | 1 1 | 7 | | -0.118425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.215269 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.342446 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.849442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.033866
Printed all double excitations greater than 0.197112
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= 0.206267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207239 5.639247
2 0.208659 5.677909
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= 0.208659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207189 5.637890
2 0.208601 5.676323
Converged root to diff. 0.000058 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.093621666579622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0453 %
Double Excitation Contribution (+/-): 1.9528 % / 5.0020 %
||T1||/||T2|| : 3.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.673873 |
| 3 2 | 1 1 | 7 | | 0.673873 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069895 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.078698 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.083506 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065145 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.065145 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.078698 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.083506 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192920
Printed all double excitations greater than 0.052744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6049 %
Double Excitation Contribution (+/-): 1.9964 % / 5.3987 %
||T1||/||T2|| : 3.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.672368 |
| 3 2 | 1 1 | 7 | | -0.672368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.073627 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.079235 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.083780 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.066600 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066600 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.079235 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.083780 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054388
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207226 5.638902
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.094996861915732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0503 %
Double Excitation Contribution (+/-): 1.9516 % / 4.9981 %
||T1||/||T2|| : 3.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.673889 |
| 3 2 | 1 1 | 7 | | 0.673889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069855 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.078679 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.083481 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065112 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.065112 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.078679 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.083481 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192925
Printed all double excitations greater than 0.052725
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0089515030
Total MP2 energy: -124.2712127987
Total CC2 energy: -124.2858949707
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1911221 | 5.20070 | 41946.462 | 86.64 |
| ^1A1 | 2 | 0.1924639 | 5.23721 | 42240.934 | 90.05 |
| ^1A1 | 3 | 0.3501069 | 9.52689 | 76839.578 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1870540 | 5.09000 | 41053.597 | 96.11 |
| ^3A1 | 2 | 0.1919375 | 5.22289 | 42125.413 | 95.82 |
| ^3A1 | 3 | 0.2335002 | 6.35386 | 51247.380 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1885021 | 5.12940 | 41371.437 | 92.98 |
| ^1B1 | 2 | 0.3063962 | 8.33747 | 67246.201 | 91.09 |
| ^1B1 | 3 | 0.3639009 | 9.90225 | 79867.013 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1065530 | 2.89945 | 23385.674 | 99.27 |
| ^3B1 | 2 | 0.2795439 | 7.60678 | 61352.788 | 97.19 |
| ^3B1 | 3 | 0.2929103 | 7.97050 | 64286.383 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1885021 | 5.12940 | 41371.437 | 92.98 |
| ^1B2 | 2 | 0.3063962 | 8.33747 | 67246.201 | 91.09 |
| ^1B2 | 3 | 0.3639009 | 9.90225 | 79867.013 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1065530 | 2.89945 | 23385.674 | 99.27 |
| ^3B2 | 2 | 0.2795439 | 7.60678 | 61352.788 | 97.19 |
| ^3B2 | 3 | 0.2929103 | 7.97050 | 64286.383 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1924646 | 5.23723 | 42241.098 | 87.15 |
| ^1A2 | 2 | 0.1948188 | 5.30129 | 42757.778 | 88.05 |
| ^1A2 | 3 | 0.6019244 | 16.37920 | 132107.137 | 86.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1919372 | 5.22288 | 42125.339 | 95.82 |
| ^3A2 | 2 | 0.1940113 | 5.27932 | 42580.560 | 95.51 |
| ^3A2 | 3 | 0.6032785 | 16.41604 | 132404.320 | 94.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0947728237
2 ^1A1 -124.0934311100
3 ^1A1 -123.9357880906
1 ^3A1 -124.0988410183
2 ^3A1 -124.0939574664
3 ^3A1 -124.0523947232
1 ^1B1 -124.0973928324
2 ^1B1 -123.9794987305
3 ^1B1 -123.9219940790
1 ^3B1 -124.1793420010
2 ^3B1 -124.0063510986
3 ^3B1 -123.9929846538
1 ^1B2 -124.0973928324
2 ^1B2 -123.9794987305
3 ^1B2 -123.9219940790
1 ^3B2 -124.1793420010
2 ^3B2 -124.0063510986
3 ^3B2 -123.9929846538
1 ^1A2 -124.0934303631
2 ^1A2 -124.0910761960
3 ^1A2 -123.6839705609
1 ^3A2 -124.0939578006
2 ^3A2 -124.0918836606
3 ^3A2 -123.6826164927
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2858949707
Total CCSD energy: -124.2889410820
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2290433 | 6.23259 | 50269.201 | 92.31 |
| ^1A1 | 2 | 0.2484842 | 6.76160 | 54535.977 | 92.29 |
| ^1A1 | 3 | 0.3688903 | 10.03802 | 80962.065 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2164585 | 5.89014 | 47507.157 | 97.34 |
| ^3A1 | 2 | 0.2248956 | 6.11972 | 49358.887 | 97.15 |
| ^3A1 | 3 | 0.2342172 | 6.37338 | 51404.744 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1943309 | 5.28801 | 42650.707 | 92.63 |
| ^1B1 | 2 | 0.3051892 | 8.30462 | 66981.287 | 90.85 |
| ^1B1 | 3 | 0.3628756 | 9.87435 | 79641.996 | 85.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1157068 | 3.14854 | 25394.697 | 99.18 |
| ^3B1 | 2 | 0.2819791 | 7.67304 | 61887.268 | 97.33 |
| ^3B1 | 3 | 0.2941651 | 8.00464 | 64561.780 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1943309 | 5.28801 | 42650.707 | 92.63 |
| ^1B2 | 2 | 0.3051892 | 8.30462 | 66981.287 | 90.85 |
| ^1B2 | 3 | 0.3628756 | 9.87435 | 79641.996 | 85.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1157068 | 3.14854 | 25394.697 | 99.18 |
| ^3B2 | 2 | 0.2819791 | 7.67304 | 61887.268 | 97.33 |
| ^3B2 | 3 | 0.2941651 | 8.00464 | 64561.780 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2290405 | 6.23251 | 50268.582 | 91.33 |
| ^1A2 | 2 | 0.2307929 | 6.28020 | 50653.197 | 92.18 |
| ^1A2 | 3 | 0.4234010 | 11.52133 | 92925.771 | 4.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2248917 | 6.11961 | 49358.019 | 97.15 |
| ^3A2 | 2 | 0.2284554 | 6.21659 | 50140.158 | 96.88 |
| ^3A2 | 3 | 0.3851682 | 10.48096 | 84534.656 | 3.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0598977468
2 ^1A1 -124.0404568858
3 ^1A1 -123.9200507678
1 ^3A1 -124.0724825452
2 ^3A1 -124.0640454452
3 ^3A1 -124.0547238344
1 ^1B1 -124.0946101610
2 ^1B1 -123.9837518783
3 ^1B1 -123.9260654449
1 ^3B1 -124.1732343292
2 ^3B1 -124.0069619388
3 ^3B1 -123.9947759630
1 ^1B2 -124.0946101610
2 ^1B2 -123.9837518783
3 ^1B2 -123.9260654449
1 ^3B2 -124.1732343292
2 ^3B2 -124.0069619388
3 ^3B2 -123.9947759630
1 ^1A2 -124.0599005683
2 ^1A2 -124.0581481336
3 ^1A2 -123.8655401138
1 ^3A2 -124.0640493978
2 ^3A2 -124.0604857117
3 ^3A2 -123.9037728461
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2889410820
Total CC3 energy: -124.3022226871
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2074014 | 5.64368 | 45519.355 | 84.30 |
| ^1A1 | 2 | 0.2113684 | 5.75163 | 46390.011 | 78.84 |
| ^1A1 | 3 | 0.3571759 | 9.71925 | 78391.051 | 85.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2022784 | 5.50427 | 44394.974 | 93.41 |
| ^3A1 | 2 | 0.2072241 | 5.63885 | 45480.429 | 93.05 |
| ^3A1 | 3 | 0.2331505 | 6.34435 | 51170.625 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1914514 | 5.20966 | 42018.727 | 88.97 |
| ^1B1 | 2 | 0.2979770 | 8.10837 | 65398.388 | 81.91 |
| ^1B1 | 3 | 0.3405259 | 9.26618 | 74736.795 | 70.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177669 | 3.20460 | 25846.854 | 98.74 |
| ^3B1 | 2 | 0.2709918 | 7.37406 | 59475.820 | 91.42 |
| ^3B1 | 3 | 0.2871487 | 7.81371 | 63021.855 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1914514 | 5.20966 | 42018.727 | 88.97 |
| ^1B2 | 2 | 0.2979770 | 8.10837 | 65398.388 | 81.91 |
| ^1B2 | 3 | 0.3405259 | 9.26618 | 74736.795 | 70.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177669 | 3.20460 | 25846.854 | 98.74 |
| ^3B2 | 2 | 0.2709918 | 7.37406 | 59475.820 | 91.42 |
| ^3B2 | 3 | 0.2871487 | 7.81371 | 63021.855 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2074015 | 5.64368 | 45519.362 | 81.00 |
| ^1A2 | 2 | 0.2103355 | 5.72352 | 46163.313 | 81.82 |
| ^1A2 | 3 | 0.3704111 | 10.07940 | 81295.841 | 2.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2072258 | 5.63890 | 45480.811 | 93.05 |
| ^3A2 | 2 | 0.2086010 | 5.67632 | 45782.632 | 92.60 |
| ^3A2 | 3 | 0.3136975 | 8.53614 | 68848.639 | 2.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0948212410
2 ^1A1 -124.0908542421
3 ^1A1 -123.9450467740
1 ^3A1 -124.0999442983
2 ^3A1 -124.0949986044
3 ^3A1 -124.0690721633
1 ^1B1 -124.1107712787
2 ^1B1 -124.0042457049
3 ^1B1 -123.9616967888
1 ^3B1 -124.1844557523
2 ^3B1 -124.0312309077
3 ^3B1 -124.0150739830
1 ^1B2 -124.1107712787
2 ^1B2 -124.0042457049
3 ^1B2 -123.9616967888
1 ^3B2 -124.1844557523
2 ^3B2 -124.0312309077
3 ^3B2 -124.0150739830
1 ^1A2 -124.0948212105
2 ^1A2 -124.0918871544
3 ^1A2 -123.9318115756
1 ^3A2 -124.0949968619
2 ^3A2 -124.0936216666
3 ^3A2 -123.9885252025
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1042.082 159.177
Date and time (Linux) : Wed Oct 9 15:42:17 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 22 seconds
Total wall time used in DALTON: 2 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 15:42:17 2019
Host name : nazare066.cluster
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