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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 15:39:01 2019
Host name : nazare065.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 3.000
*******************************************************************
*********** 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 1.10064771 Isotope 1
5 : 0.00000000 0.00000000 -1.89935229 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 -1.8993522931
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.566650 0.000000 1.000000 0.000000
IC 17.566650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28769.23 MHz ( 0.959638 cm-1)
@ Nuclear repulsion energy : 15.000000000000 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 0.40906790 1.03974682 3.46822206
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383522 -7.697255 -1.662777 -0.796894 -0.423548
-0.221104
Huckel EWMO eigenvalues for symmetry : 2
-0.749109 -0.290791
Huckel EWMO eigenvalues for symmetry : 3
-0.749109 -0.290791
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:01 2019
Host name : nazare065.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 -123.962882500 1.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993036
@ MULPOP B 0.54; F -0.54;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.042432816 5.27D-01 -7.96D-02 5 1 1 0
Virial theorem: -V/T = 2.010318
@ MULPOP B 0.35; F -0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.055654295 1.38D-01 -1.32D-02 5 1 1 0
Virial theorem: -V/T = 2.002426
@ MULPOP B 0.41; F -0.41;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.057761500 4.69D-02 -2.11D-03 5 1 1 0
Virial theorem: -V/T = 2.003742
@ MULPOP B 0.40; F -0.40;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.058226814 1.71D-02 -4.65D-04 5 1 1 0
Virial theorem: -V/T = 2.003614
@ MULPOP B 0.40; F -0.40;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.058301828 2.45D-03 -7.50D-05 5 1 1 0
Virial theorem: -V/T = 2.003607
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 7 -124.058303022 2.79D-04 -1.19D-06 5 1 1 0
Virial theorem: -V/T = 2.003616
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 8 -124.058303035 3.31D-05 -1.36D-08 5 1 1 0
Virial theorem: -V/T = 2.003614
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 9 -124.058303036 6.35D-06 -1.17D-10 5 1 1 0
Virial theorem: -V/T = 2.003614
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 10 -124.058303036 6.81D-07 -2.30D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.058303035600 6.81D-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 -26.29634115 -7.78396117 -1.55191726 -0.71584509 -0.44317582
0.20179990 0.41983682 0.51156028 0.86498490 1.07278654
1.60780723 1.66754505 2.28794326 4.00152145 4.24592316
8.10965847
2 B1 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300
4.07472391
3 B2 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300
4.07472391
4 A2 0.86498490 4.00152145
E(LUMO) : 0.05582291 au (symmetry 3)
- E(HOMO) : -0.44317582 au (symmetry 1)
------------------------------------------
gap : 0.49899873 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.058303035600
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -139.058303035600
@ Final gradient norm: 0.000000681179
Date and time (Linux) : Wed Oct 9 15:39:01 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0000 0.9999 -0.0074 -0.0114 -0.0078 0.0295 -0.6083
2 B :s 0.0002 0.0011 0.1034 -0.5836 -0.8411 -0.1738 -2.6592
3 B :s 0.0004 0.0023 -0.0349 0.2124 -0.0609 -0.3540 3.5895
4 B :pz 0.0006 0.0047 0.0873 -0.2272 0.4566 -0.4446 0.4962
5 B :pz 0.0002 -0.0027 -0.0312 0.1266 -0.0888 -0.7861 -0.4730
6 B :dxx -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754
7 B :dyy -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754
8 B :dzz 0.0002 0.0000 0.0112 -0.0230 0.0259 0.0150 -0.1950
9 F :s 1.0005 0.0002 -0.0060 0.0040 -0.0012 -0.0272 -0.0011
10 F :s 0.0032 0.0011 0.9466 0.1970 0.0486 0.2001 -0.0596
11 F :s -0.0018 -0.0024 0.0078 0.0469 0.0247 0.5577 -0.1075
12 F :pz -0.0010 -0.0009 -0.0525 0.7741 -0.3673 -0.2971 -0.0573
13 F :pz 0.0011 0.0019 0.0020 0.0039 -0.0245 -0.1458 -0.0115
14 F :dxx -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016
15 F :dyy -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016
16 F :dzz -0.0006 0.0000 0.0025 -0.0105 0.0019 -0.0121 -0.0007
Orbital 8 9 10 11 12 13 14
1 B :s -0.2254 -0.0000 -0.0658 -0.0807 0.1945 -0.0239 0.0000
2 B :s -1.1433 -0.0000 -0.5733 0.9463 2.2316 -0.1395 0.0000
3 B :s 1.2591 0.0000 -0.1175 0.7679 -0.1529 -0.4793 -0.0000
4 B :pz -1.6127 -0.0000 -0.7521 -0.6352 -0.0350 -0.9053 0.0000
5 B :pz 1.7201 0.0000 0.1018 0.4604 -0.2022 -0.1627 0.0000
6 B :dxx -0.0766 -0.4998 0.3918 -0.5619 -0.4792 0.0912 -0.0212
7 B :dyy -0.0766 0.4998 0.3918 -0.5619 -0.4792 0.0912 0.0212
8 B :dzz 0.0784 -0.0000 -0.6748 -0.5129 -0.8566 -0.4293 -0.0000
9 F :s 0.0408 0.0000 0.0274 0.0949 -0.0818 -0.7100 0.0000
10 F :s 0.1576 0.0000 0.4035 0.4617 -0.2706 -2.8369 0.0000
11 F :s -0.4765 -0.0000 0.4270 -0.4807 0.7581 4.5446 -0.0000
12 F :pz -0.4472 -0.0000 0.0744 0.9785 -0.8669 0.3542 0.0000
13 F :pz 0.0651 0.0000 -0.8764 -1.5520 0.7133 -1.1394 -0.0000
14 F :dxx 0.0194 -0.0066 0.0114 0.0304 -0.0272 -0.1153 0.5002
15 F :dyy 0.0194 0.0066 0.0114 0.0304 -0.0272 -0.1153 -0.5002
16 F :dzz -0.0034 -0.0000 0.0011 0.0143 -0.0049 -0.2093 -0.0000
Orbital 15
1 B :s -0.0817
2 B :s -0.3233
3 B :s 0.2799
4 B :pz -0.6214
5 B :pz 0.2143
6 B :dxx 0.0133
7 B :dyy 0.0133
8 B :dzz -0.2864
9 F :s -0.1724
10 F :s -0.7026
11 F :s 1.1149
12 F :pz 0.1305
13 F :pz -0.5382
14 F :dxx -0.2942
15 F :dyy -0.2942
16 F :dzz 0.5929
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823
2 B :px -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039
3 B :dxz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929
4 F :px -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729
5 F :px -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555
6 F :dxz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823
2 B :py -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039
3 B :dyz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929
4 F :py -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729
5 F :py -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555
6 F :dyz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9995 -0.0425
2 F :dxy -0.0132 1.0003
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 15:39:01 2019
Host name : nazare065.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 -26.2963
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7840
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 : -124.3187458949277584
Iter. 1: Coupled cluster CC2 energy : -124.3180930084814122
Iter. 2: Coupled cluster CC2 energy : -124.3243594272239818
Iter. 3: Coupled cluster CC2 energy : -124.3280919329276628
Iter. 4: Coupled cluster CC2 energy : -124.3286271408200747
Iter. 5: Coupled cluster CC2 energy : -124.3286402060788021
Iter. 6: Coupled cluster CC2 energy : -124.3286525490006653
Iter. 7: Coupled cluster CC2 energy : -124.3286679908179480
Iter. 8: Coupled cluster CC2 energy : -124.3286646729038409
Iter. 9: Coupled cluster CC2 energy : -124.3286641917668192
Iter. 10: Coupled cluster CC2 energy : -124.3286646567230065
Iter. 11: Coupled cluster CC2 energy : -124.3286646123815018
Iter. 12: Coupled cluster CC2 energy : -124.3286646911430608
Iter. 13: Coupled cluster CC2 energy : -124.3286646946472160
CC2 energy converged to within 0.10D-07 is -124.328664694647
Final 2-norm of the CC vector function: 2.68317343D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0583030356
Total MP2 energy: -124.3187458949
Total CC2 energy: -124.3286646946
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2782087867 7.5704461860
2 0.2871741037 7.8144048697
3 0.3932372251 10.7005292175
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.050455907929347
@@ 1 2 -124.041490590991089
@@ 1 3 -123.935427469560082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5695 %
Double Excitation Contribution : 7.4305 %
||T1||/||T2|| : 3.5296
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 | | 0.670744 |
| 3 3 | 1 1 | 39 | | -0.670744 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.055818 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055847 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.055818 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055847 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.108326 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.108326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1778 %
Double Excitation Contribution : 9.8222 %
||T1||/||T2|| : 3.0300
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 | | 0.245795 |
| 2 2 | 1 1 | 34 | | 0.632188 |
| 3 3 | 1 1 | 39 | | 0.632188 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104272 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.174833 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.189924
Printed all double excitations greater than 0.062681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7112 %
Double Excitation Contribution : 4.2888 %
||T1||/||T2|| : 4.7241
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 | | 0.913163 |
| 2 2 | 1 1 | 34 | | -0.219932 |
| 3 3 | 1 1 | 39 | | -0.219932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.053032 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.047373 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.060093 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.060093 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.069020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041419
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655285508 7.2253994136
2 0.2739938955 7.4557531619
3 0.2909177426 7.9162744670
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.063136143880243
@@ 1 2 -124.054670799136701
@@ 1 3 -124.037746952059976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2606 %
Double Excitation Contribution (+/-): 1.5145 % / 1.2249 %
||T1||/||T2|| : 5.9585
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 | | 0.684467 |
| 3 3 | 1 1 | 39 | | 0.684467 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0154 %
Double Excitation Contribution (+/-): 0.8473 % / 2.1373 %
||T1||/||T2|| : 5.7013
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 | | -0.686339 |
| 3 3 | 1 1 | 39 | | 0.686339 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.092117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3314 %
Double Excitation Contribution (+/-): 0.1993 % / 0.4693 %
||T1||/||T2|| : 12.1884
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 | | 0.941557 |
| 1 1 | 3 3 | 25 | | 0.292794 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.019667 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.018845 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.019667 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.018845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016354
*******************************************************************************
--------------------------
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 0.2179974287 5.9320117878
2 0.4114000698 11.1947653638
3 0.4300214827 11.7014797838
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.110667265995758
@@ 2 2 -123.917264624831105
@@ 2 3 -123.898643211963872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1776 %
Double Excitation Contribution : 3.8224 %
||T1||/||T2|| : 5.0161
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 | | -0.216538 |
| 2 1 | 1 3 | 11 | | 0.938970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.040135 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043562 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.052984 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060648 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.041759 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.044448 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.069982 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.040784 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8295 %
Double Excitation Contribution : 7.1705 %
||T1||/||T2|| : 3.5981
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 | | -0.486783 |
| 2 1 | 1 2 | 6 | | 0.793901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.075791 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056797 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.065824 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.054221 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.075472 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082568 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.058470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.192696
Printed all double excitations greater than 0.053556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0326 %
Double Excitation Contribution : 6.9674 %
||T1||/||T2|| : 3.6541
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 | | 0.838553 |
| 2 1 | 1 2 | 6 | | 0.407780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.057947 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.115326 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.094909 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.067829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052792
*******************************************************************************
--------------------------
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 0.1112549032 3.0273999169
2 0.3641204367 9.9082211030
3 0.4038883831 10.9903619703
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.217409791422071
@@ 2 2 -123.964544257901764
@@ 2 3 -123.924776311552961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6013 %
Double Excitation Contribution (+/-): 0.0947 % / 0.3040 %
||T1||/||T2|| : 15.8062
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 | | 0.964577 |
| 2 1 | 2 3 | 12 | | -0.241050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012675 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.013708 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.017055 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013272 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.013618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4889 %
Double Excitation Contribution (+/-): 0.7032 % / 1.8078 %
||T1||/||T2|| : 6.2309
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 | | 0.943810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034599 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046973 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049742 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8640 %
Double Excitation Contribution (+/-): 0.5610 % / 1.5749 %
||T1||/||T2|| : 6.7689
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 | | 0.948978 |
| 1 2 | 3 1 | 18 | | 0.207347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031572 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.058667 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.045157 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051951 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.031365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029230
*******************************************************************************
--------------------------
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 0.2179974287 5.9320117878
2 0.4114000698 11.1947653638
3 0.4300214827 11.7014797838
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.110667265995758
@@ 3 2 -123.917264624831105
@@ 3 3 -123.898643211963872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1776 %
Double Excitation Contribution : 3.8224 %
||T1||/||T2|| : 5.0161
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 | | -0.216538 |
| 3 1 | 1 3 | 11 | | 0.938970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.040135 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043562 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.052984 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069982 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.041759 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044448 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.060648 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.040784 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8295 %
Double Excitation Contribution : 7.1705 %
||T1||/||T2|| : 3.5981
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 | | -0.486783 |
| 3 1 | 1 2 | 6 | | 0.793901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.075472 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056797 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.054221 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.065824 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.058470 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.075791 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.192696
Printed all double excitations greater than 0.053556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0326 %
Double Excitation Contribution : 6.9674 %
||T1||/||T2|| : 3.6541
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 | | 0.838553 |
| 3 1 | 1 2 | 6 | | 0.407780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.094909 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.115326 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.057947 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.067829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052792
*******************************************************************************
--------------------------
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 0.1112549032 3.0273999169
2 0.3641204367 9.9082211030
3 0.4038883831 10.9903619703
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.217409791422071
@@ 3 2 -123.964544257901764
@@ 3 3 -123.924776311552961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6013 %
Double Excitation Contribution (+/-): 0.0947 % / 0.3040 %
||T1||/||T2|| : 15.8062
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 | | 0.964577 |
| 3 1 | 2 3 | 12 | | -0.241050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012675 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.013618 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013272 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.017055 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.013708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4889 %
Double Excitation Contribution (+/-): 0.7032 % / 1.8078 %
||T1||/||T2|| : 6.2309
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 | | 0.943810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034599 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050630 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049742 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8640 %
Double Excitation Contribution (+/-): 0.5610 % / 1.5749 %
||T1||/||T2|| : 6.7689
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 | | 0.948978 |
| 1 3 | 3 1 | 20 | | 0.207347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051951 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.058667 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031572 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.031365 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.045157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029230
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2782081902 7.5704299548
2 0.2798511254 7.6151364952
3 0.6746804310 18.3589884265
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.050456504414115
@@ 4 2 -124.048813569233033
@@ 4 3 -123.653984263660064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3740 %
Double Excitation Contribution : 9.6260 %
||T1||/||T2|| : 3.0641
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 | | 0.662743 |
| 3 2 | 1 1 | 7 | | 0.662743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.111164 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.102917 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102917 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190131
Printed all double excitations greater than 0.062051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1348 %
Double Excitation Contribution : 8.8652 %
||T1||/||T2|| : 3.2063
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 | | 0.665478 |
| 3 2 | 1 1 | 7 | | -0.665478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.098790 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.098790 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.098790 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190929
Printed all double excitations greater than 0.059549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8218 %
Double Excitation Contribution : 10.1782 %
||T1||/||T2|| : 2.9707
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 | | 0.659829 |
| 3 2 | 2 1 | 8 | | 0.659829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.101212 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.109384 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.101212 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.109384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.189549
Printed all double excitations greater than 0.063806
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739907862 7.4556685538
2 0.2788093249 7.5867876623
3 0.6762228438 18.4009596154
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.054673908429422
@@ 4 2 -124.049855369706748
@@ 4 3 -123.652441850804394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0153 %
Double Excitation Contribution (+/-): 0.8473 % / 2.1374 %
||T1||/||T2|| : 5.7012
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 | | 0.686336 |
| 3 2 | 1 1 | 7 | | 0.686336 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048202 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.043923 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043923 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7518 %
Double Excitation Contribution (+/-): 0.8677 % / 2.3805 %
||T1||/||T2|| : 5.4577
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 | | -0.685778 |
| 3 2 | 1 1 | 7 | | 0.685778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055120 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046559 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.046559 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.055120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2007 %
Double Excitation Contribution (+/-): 1.1900 % / 2.6093 %
||T1||/||T2|| : 5.0320
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 | | 0.683320 |
| 3 2 | 2 1 | 8 | | 0.683320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.051127 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.041747 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.055361 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.041747 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.051127 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.055361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038984
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 : -124.3286646946472160
Iter. 1: Coupled cluster CCSD energy : -124.3233511970209406
Iter. 2: Coupled cluster CCSD energy : -124.3315322543912629
Iter. 3: Coupled cluster CCSD energy : -124.3360972873129384
Iter. 4: Coupled cluster CCSD energy : -124.3356911372834759
Iter. 5: Coupled cluster CCSD energy : -124.3357002176379495
Iter. 6: Coupled cluster CCSD energy : -124.3355823399892586
Iter. 7: Coupled cluster CCSD energy : -124.3355560729050069
Iter. 8: Coupled cluster CCSD energy : -124.3355551505523806
Iter. 9: Coupled cluster CCSD energy : -124.3355567879032293
Iter. 10: Coupled cluster CCSD energy : -124.3355562915164683
Iter. 11: Coupled cluster CCSD energy : -124.3355567061317402
Iter. 12: Coupled cluster CCSD energy : -124.3355566512407648
Iter. 13: Coupled cluster CCSD energy : -124.3355566352816908
Iter. 14: Coupled cluster CCSD energy : -124.3355566067019424
Iter. 15: Coupled cluster CCSD energy : -124.3355565991216025
CCSD energy converged to within 0.10D-07 is -124.335556599122
Final 2-norm of the CC vector function: 7.51986856D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3286646946
Total CCSD energy: -124.3355565991
+--------------------------------------------+
! 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 0.2984534917 8.1213326324
2 0.3284663166 8.9380231417
3 0.4042293963 10.9996414105
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.037103107387935
@@ 1 2 -124.007090282496378
@@ 1 3 -123.931327202866797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2514 %
Double Excitation Contribution : 7.7486 %
||T1||/||T2|| : 3.4505
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 | | 0.669780 |
| 3 3 | 1 1 | 39 | | -0.669780 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074291 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.074291 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072327 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072327 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.059068 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2422 %
Double Excitation Contribution : 6.7578 %
||T1||/||T2|| : 3.7145
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 | | 0.437934 |
| 2 2 | 1 1 | 34 | | 0.584475 |
| 3 3 | 1 1 | 39 | | 0.584475 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.064998 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.064998 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.061156 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.091766 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.061156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.193124
Printed all double excitations greater than 0.051992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1910 %
Double Excitation Contribution : 10.8090 %
||T1||/||T2|| : 2.8726
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 | | 0.784368 |
| 2 2 | 1 1 | 34 | | -0.344223 |
| 3 3 | 1 1 | 39 | | -0.344223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.071122 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.073995 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.138773 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.087941 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.138773 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.087941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065754
--------------------------
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 0.2821710979 7.6782661568
2 0.2930635447 7.9746647134
3 0.2971121591 8.0848331153
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.053385501261403
@@ 1 2 -124.042493054398079
@@ 1 3 -124.038444440000106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 1.0142 % / 1.3621 %
||T1||/||T2|| : 6.4094
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 | | 0.685167 |
| 3 3 | 1 1 | 39 | | 0.685167 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.040159 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.038889 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.040159 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038889 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4949 %
Double Excitation Contribution (+/-): 0.7110 % / 1.7941 %
||T1||/||T2|| : 6.2385
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 | | -0.688071 |
| 3 3 | 1 1 | 39 | | 0.688071 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039920 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039513 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039920 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.039513 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.057784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9839 %
Double Excitation Contribution (+/-): 0.1741 % / 0.8420 %
||T1||/||T2|| : 9.8700
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 | | 0.940216 |
| 1 1 | 3 3 | 25 | | 0.297979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.021416 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021402 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.021808 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.021808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020160
*******************************************************************************
--------------------------
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 0.2204169272 5.9978496928
2 0.4130720743 11.2402629206
3 0.4320554287 11.7568262714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.115139671907556
@@ 2 2 -123.922484524805242
@@ 2 3 -123.903501170381546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
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 | | -0.194608 |
| 2 1 | 1 3 | 11 | | 0.931395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071716 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.097828 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.052052 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064046 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.049048 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.050471 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051620 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.053316 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3901 %
Double Excitation Contribution : 11.6099 %
||T1||/||T2|| : 2.7592
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 | | -0.571294 |
| 2 1 | 1 2 | 6 | | 0.713488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.073724 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.151000 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073749 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.136815 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.084172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.188032
Printed all double excitations greater than 0.068147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1738 %
Double Excitation Contribution : 8.8262 %
||T1||/||T2|| : 3.2140
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 | | 0.774900 |
| 1 2 | 3 1 | 18 | | 0.194881 |
| 2 1 | 1 2 | 6 | | 0.490092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.071173 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.062873 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.082367 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.060705 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.105964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190970
Printed all double excitations greater than 0.059418
*******************************************************************************
--------------------------
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 0.1202959040 3.2734180639
2 0.3698875907 10.0651533458
3 0.4033730551 10.9763391817
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.215260695073809
@@ 2 2 -123.965669008392467
@@ 2 3 -123.932183544042616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3999 %
Double Excitation Contribution (+/-): 0.0833 % / 0.5168 %
||T1||/||T2|| : 12.8704
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 | | 0.963583 |
| 2 1 | 2 3 | 12 | | -0.241678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024844 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018618 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0710 %
Double Excitation Contribution (+/-): 0.5025 % / 2.4264 %
||T1||/||T2|| : 5.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.209968 |
| 2 1 | 1 2 | 6 | | 0.932259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.059978 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.056541 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042341 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.038130 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7599 %
Double Excitation Contribution (+/-): 0.3316 % / 1.9085 %
||T1||/||T2|| : 6.6061
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 | | 0.933542 |
| 1 2 | 3 1 | 18 | | 0.237233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046044 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037901 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.050412 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.032357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029934
*******************************************************************************
--------------------------
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 0.2204169272 5.9978496928
2 0.4130720743 11.2402629206
3 0.4320554287 11.7568262714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.115139671907556
@@ 3 2 -123.922484524805242
@@ 3 3 -123.903501170381546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
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 | | -0.194608 |
| 3 1 | 1 3 | 11 | | 0.931395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071716 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051620 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.097828 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.052052 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064046 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.049048 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.050471 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.053316 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3901 %
Double Excitation Contribution : 11.6099 %
||T1||/||T2|| : 2.7592
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 | | -0.571294 |
| 3 1 | 1 2 | 6 | | 0.713488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.073724 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.151000 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073749 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.136815 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.084172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.188032
Printed all double excitations greater than 0.068147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1738 %
Double Excitation Contribution : 8.8262 %
||T1||/||T2|| : 3.2140
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 | | 0.774900 |
| 1 3 | 3 1 | 20 | | 0.194881 |
| 3 1 | 1 2 | 6 | | 0.490092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.071173 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.062873 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.060705 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.082367 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.105964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190970
Printed all double excitations greater than 0.059418
*******************************************************************************
--------------------------
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 0.1202959040 3.2734180639
2 0.3698875907 10.0651533458
3 0.4033730551 10.9763391817
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.215260695073809
@@ 3 2 -123.965669008392467
@@ 3 3 -123.932183544042616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3999 %
Double Excitation Contribution (+/-): 0.0833 % / 0.5168 %
||T1||/||T2|| : 12.8704
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 | | 0.963583 |
| 3 1 | 2 3 | 12 | | -0.241678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024844 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018618 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0710 %
Double Excitation Contribution (+/-): 0.5025 % / 2.4264 %
||T1||/||T2|| : 5.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.209968 |
| 3 1 | 1 2 | 6 | | 0.932259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.059978 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.056541 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042341 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039872 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.038130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7599 %
Double Excitation Contribution (+/-): 0.3316 % / 1.9085 %
||T1||/||T2|| : 6.6061
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 | | 0.933542 |
| 1 3 | 3 1 | 20 | | 0.237233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037901 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046044 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.050412 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.032357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029934
*******************************************************************************
--------------------------
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 0.2984506981 8.1212566144
2 0.3015862164 8.2065784077
3 0.4274530073 11.6315880137
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.037105900996465
@@ 4 2 -124.033970382691066
@@ 4 3 -123.908103591809933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6385 %
Double Excitation Contribution : 9.3615 %
||T1||/||T2|| : 3.1116
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 | | 0.663899 |
| 3 2 | 1 1 | 7 | | 0.663899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.117103 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075324 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073649 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068060 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068060 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.073649 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8421 %
Double Excitation Contribution : 7.1579 %
||T1||/||T2|| : 3.6015
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 | | 0.672009 |
| 3 2 | 1 1 | 7 | | -0.672009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065254 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.075248 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065254 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065254 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.075248 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192709
Printed all double excitations greater than 0.053509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5425 %
Double Excitation Contribution : 94.4575 %
||T1||/||T2|| : 0.2422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.100895 |
| 3 2 | 1 1 | 7 | | 0.100895 |
| 4 1 | 1 3 | 5 | | 0.185747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.910861 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.207880 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.207880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.047085
Printed all double excitations greater than 0.194378
*******************************************************************************
--------------------------
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 0.2930666751 7.9747498942
2 0.2969522107 8.0804806971
3 0.3964092052 10.7868431875
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.042489924061641
@@ 4 2 -124.038604388430258
@@ 4 3 -123.939147393904832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4951 %
Double Excitation Contribution (+/-): 0.7108 % / 1.7941 %
||T1||/||T2|| : 6.2387
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 | | 0.688071 |
| 3 2 | 1 1 | 7 | | 0.688071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031687 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039912 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.039516 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039912 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.039516 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6447 %
Double Excitation Contribution (+/-): 0.7309 % / 2.6244 %
||T1||/||T2|| : 5.3669
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 | | -0.685593 |
| 3 2 | 1 1 | 7 | | 0.685593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.072730 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037212 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.040354 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.039419 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.040354 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.039419 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.037212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2391 %
Double Excitation Contribution (+/-): 3.0053 % / 84.7556 %
||T1||/||T2|| : 0.3734
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 | | -0.244284 |
| 3 2 | 1 1 | 7 | | 0.244284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.859641 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.209910 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.209910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.069969
Printed all double excitations greater than 0.187362
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 : -124.3355565991216025
Iter. 1: Coupled cluster CC3 energy : -124.3453457199874634
Iter. 2: Coupled cluster CC3 energy : -124.3444890977775117
Iter. 3: Coupled cluster CC3 energy : -124.3454377696861286
Iter. 4: Coupled cluster CC3 energy : -124.3457214737871368
Iter. 5: Coupled cluster CC3 energy : -124.3457401570932177
Iter. 6: Coupled cluster CC3 energy : -124.3457193677718919
Iter. 7: Coupled cluster CC3 energy : -124.3457206023007302
Iter. 8: Coupled cluster CC3 energy : -124.3457203081009368
Iter. 9: Coupled cluster CC3 energy : -124.3457203721031163
Iter. 10: Coupled cluster CC3 energy : -124.3457203724757818
CC3 energy converged to within 0.10D-07 is -124.345720372476
Final 2-norm of the CC vector function: 1.76972958D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3355565991
Total CC3 energy: -124.3457203725
+--------------------------------------------+
! 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= 0.404229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866371381 7.7997932929
2 0.3055235798 8.3137195165
3 0.3888242797 10.5804468653
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.059083234403246
@@ 1 2 -124.040196792626105
@@ 1 3 -123.956896092765859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8220 %
Double Excitation Contribution : 13.1780 %
||T1||/||T2|| : 2.5668
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 | | 0.648061 |
| 3 3 | 1 1 | 39 | | -0.648061 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.109128 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.109128 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.123054 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.123054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.186357
Printed all double excitations greater than 0.072603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9192 %
Double Excitation Contribution : 15.0808 %
||T1||/||T2|| : 2.3730
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 | | 0.415365 |
| 2 2 | 1 1 | 34 | | 0.557024 |
| 3 3 | 1 1 | 39 | | 0.557024 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.101878 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.101878 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115897 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.208322 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.184303
Printed all double excitations greater than 0.077668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4135 %
Double Excitation Contribution : 91.5865 %
||T1||/||T2|| : 0.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.211691 |
| 2 2 | 1 1 | 34 | | 0.137277 |
| 3 3 | 1 1 | 39 | | -0.137277 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.606559 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.262247 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.606559 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.262247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.058012
Printed all double excitations greater than 0.191402
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= 0.388824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286802 7.804274
2 0.305858 8.322808
3 0.389133 10.588849
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= 0.389133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286801 7.804252
2 0.305853 8.322690
3 0.389127 10.588683
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.956593420659829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8890 %
Double Excitation Contribution : 13.1110 %
||T1||/||T2|| : 2.5743
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 | | 0.648327 |
| 3 3 | 1 1 | 39 | | -0.648327 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.108808 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.108808 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.122450 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.122450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.186429
Printed all double excitations greater than 0.072418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0581 %
Double Excitation Contribution : 14.9419 %
||T1||/||T2|| : 2.3859
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 | | 0.415347 |
| 2 2 | 1 1 | 34 | | 0.557655 |
| 3 3 | 1 1 | 39 | | 0.557655 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.101472 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.101472 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115182 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.206594 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.184454
Printed all double excitations greater than 0.077309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4236 %
Double Excitation Contribution : 91.5764 %
||T1||/||T2|| : 0.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.211953 |
| 2 2 | 1 1 | 34 | | 0.137282 |
| 3 3 | 1 1 | 39 | | -0.137282 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.606614 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.262360 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.606614 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.262360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.058047
Printed all double excitations greater than 0.191391
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= 0.305853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287642 7.827147
2 0.307499 8.367467
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= 0.307499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287626 7.826691
2 0.307466 8.366562
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.038254854176870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2182 %
Double Excitation Contribution : 12.7818 %
||T1||/||T2|| : 2.6122
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 | | 0.649642 |
| 3 3 | 1 1 | 39 | | -0.649642 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.106993 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.106993 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.119533 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.119533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.186781
Printed all double excitations greater than 0.071503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7371 %
Double Excitation Contribution : 14.2629 %
||T1||/||T2|| : 2.4518
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 | | 0.416134 |
| 2 2 | 1 1 | 34 | | 0.560395 |
| 3 3 | 1 1 | 39 | | 0.560395 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.099372 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.099372 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.111594 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.198197 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.185189
Printed all double excitations greater than 0.075533
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287812 7.831754
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287811 7.831745
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.057909042169385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2921 %
Double Excitation Contribution : 12.7079 %
||T1||/||T2|| : 2.6209
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 | | 0.649932 |
| 3 3 | 1 1 | 39 | | -0.649932 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.106639 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.106639 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.118848 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.118848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.186860
Printed all double excitations greater than 0.071296
--------------------------
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= 0.297112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769812988 7.5370445415
2 0.2854895255 7.7685651651
3 0.2915792279 7.9342743967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.068739073642291
@@ 1 2 -124.060230847018133
@@ 1 3 -124.054141144625206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4950 %
Double Excitation Contribution (+/-): 2.3942 % / 2.1108 %
||T1||/||T2|| : 4.6041
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 | | 0.677738 |
| 3 3 | 1 1 | 39 | | 0.677738 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056449 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.055108 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056449 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.055108 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.098182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1934 %
Double Excitation Contribution (+/-): 1.2718 % / 3.5349 %
||T1||/||T2|| : 4.4502
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 | | -0.678431 |
| 3 3 | 1 1 | 39 | | 0.678431 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.055711 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.056940 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055711 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.056940 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5124 %
Double Excitation Contribution (+/-): 0.2744 % / 1.2132 %
||T1||/||T2|| : 8.1378
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 | | 0.942975 |
| 1 1 | 3 3 | 25 | | 0.289643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028868 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.024545 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028868 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.024545 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.024771 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.025665 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.024771 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024393
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= 0.291579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277017 7.538030
2 0.285537 7.769852
3 0.291597 7.934755
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.054123495962941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5034 %
Double Excitation Contribution (+/-): 2.3882 % / 2.1084 %
||T1||/||T2|| : 4.6086
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 | | 0.677768 |
| 3 3 | 1 1 | 39 | | 0.677768 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056404 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.055074 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056404 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.055074 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.097991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2025 %
Double Excitation Contribution (+/-): 1.2693 % / 3.5281 %
||T1||/||T2|| : 4.4547
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 | | -0.678461 |
| 3 3 | 1 1 | 39 | | 0.678461 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.055654 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.056905 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055654 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.056905 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5124 %
Double Excitation Contribution (+/-): 0.2744 % / 1.2132 %
||T1||/||T2|| : 8.1378
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 | | 0.942975 |
| 1 1 | 3 3 | 25 | | 0.289643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028868 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.024544 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028868 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.024544 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.024771 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.025665 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.024771 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024393
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= 0.285537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277050 7.538913
2 0.285581 7.771065
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.060138990885434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5142 %
Double Excitation Contribution (+/-): 2.3801 % / 2.1058 %
||T1||/||T2|| : 4.6144
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 | | 0.677809 |
| 3 3 | 1 1 | 39 | | 0.677809 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056348 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.055021 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056348 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.055021 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.097722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2140 %
Double Excitation Contribution (+/-): 1.2666 % / 3.5194 %
||T1||/||T2|| : 4.4603
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 | | -0.678509 |
| 3 3 | 1 1 | 39 | | 0.678509 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.055585 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.056854 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055585 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.056854 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043754
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277071 7.539493
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.068649092694045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5284 %
Double Excitation Contribution (+/-): 2.3691 % / 2.1025 %
||T1||/||T2|| : 4.6221
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 | | 0.677866 |
| 3 3 | 1 1 | 39 | | 0.677866 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056264 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.054936 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056264 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.054936 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.097355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042292
*******************************************************************************
--------------------------
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= 0.432055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183972920 5.9428926231
2 0.3941844997 10.7263058702
3 0.4240543896 11.5391069208
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.127323080473090
@@ 2 2 -123.951535872803262
@@ 2 3 -123.921665982894268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8214 %
Double Excitation Contribution : 7.1786 %
||T1||/||T2|| : 3.5959
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 | | 0.926925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081469 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.066651 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101213 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065407 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056568 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.077545 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055237 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7121 %
Double Excitation Contribution : 28.2879 %
||T1||/||T2|| : 1.5922
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 | | -0.318357 |
| 2 1 | 1 2 | 6 | | 0.756688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127600 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174478 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.319257 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182822 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.169366
Printed all double excitations greater than 0.106373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4081 %
Double Excitation Contribution : 18.5919 %
||T1||/||T2|| : 2.0925
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 | | 0.814784 |
| 1 2 | 3 1 | 18 | | 0.217565 |
| 2 1 | 1 2 | 6 | | 0.288646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133428 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.113315 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.111494 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.163000 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.197053 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.086569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.180453
Printed all double excitations greater than 0.086237
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= 0.424054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218425 5.943645
2 0.394333 10.730340
3 0.424123 11.540987
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.921596895104059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8287 %
Double Excitation Contribution : 7.1713 %
||T1||/||T2|| : 3.5979
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 | | 0.926957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081417 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.066509 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101231 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065398 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056535 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.077408 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055229 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192695
Printed all double excitations greater than 0.053558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8331 %
Double Excitation Contribution : 28.1669 %
||T1||/||T2|| : 1.5970
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 | | -0.319643 |
| 2 1 | 1 2 | 6 | | 0.756892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127381 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174506 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.318251 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181939 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.169509
Printed all double excitations greater than 0.106145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4898 %
Double Excitation Contribution : 18.5102 %
||T1||/||T2|| : 2.0982
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 | | 0.814851 |
| 1 2 | 3 1 | 18 | | 0.217514 |
| 2 1 | 1 2 | 6 | | 0.289775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133164 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112988 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.111049 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.162732 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.196054 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.086321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.180543
Printed all double excitations greater than 0.086047
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= 0.394333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218525 5.946359
2 0.394857 10.744619
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= 0.394857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218523 5.946313
2 0.394848 10.744370
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.950872023723960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8573 %
Double Excitation Contribution : 7.1427 %
||T1||/||T2|| : 3.6056
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 | | 0.927083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081225 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.065919 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101238 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065381 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056427 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.076859 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055205 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2668 %
Double Excitation Contribution : 27.7332 %
||T1||/||T2|| : 1.6142
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 | | -0.324258 |
| 2 1 | 1 2 | 6 | | 0.757606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.126697 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.175146 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.314393 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.178734 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.138074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.170020
Printed all double excitations greater than 0.105325
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219061 5.960949
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219059 5.960910
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.126660945847945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0039 %
Double Excitation Contribution : 6.9961 %
||T1||/||T2|| : 3.6460
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 | | 0.927726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080224 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062957 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101253 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065296 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055903 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074088 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055080 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052900
*******************************************************************************
--------------------------
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= 0.403373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211113680 3.2956079673
2 0.3561414736 9.6911024706
3 0.3970432336 10.8040959762
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.224609004457776
@@ 2 2 -123.989578898898429
@@ 2 3 -123.948677138922207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1811 %
Double Excitation Contribution (+/-): 0.1244 % / 0.6945 %
||T1||/||T2|| : 11.0049
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 | | 0.964093 |
| 2 1 | 2 3 | 12 | | -0.234626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021019 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028495 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019491 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019647 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020117 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7241 %
Double Excitation Contribution (+/-): 2.4689 % / 7.8070 %
||T1||/||T2|| : 2.9549
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 | | 0.910337 |
| 2 1 | 2 2 | 7 | | -0.192337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082675 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065292 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.128393 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.151335 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.133341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189446
Printed all double excitations greater than 0.064112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5961 %
Double Excitation Contribution (+/-): 4.4733 % / 12.9306 %
||T1||/||T2|| : 2.1785
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 | | 0.857807 |
| 1 2 | 3 1 | 18 | | 0.238919 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.104808 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.183603 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.155731 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.219994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.181765
Printed all double excitations greater than 0.083436
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= 0.397043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121120 3.295839
2 0.356263 9.694412
3 0.397191 10.808129
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= 0.397191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121120 3.295837
2 0.356263 9.694407
3 0.397191 10.808112
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.948529561796903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.1243 % / 0.6941 %
||T1||/||T2|| : 11.0087
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 | | 0.964094 |
| 2 1 | 2 3 | 12 | | -0.234632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020988 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028506 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019493 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019653 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020097 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8182 %
Double Excitation Contribution (+/-): 2.4384 % / 7.7433 %
||T1||/||T2|| : 2.9701
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 | | 0.910792 |
| 2 1 | 2 2 | 7 | | -0.192439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082614 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065439 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.127313 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.150314 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.132344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189545
Printed all double excitations greater than 0.063818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1280 %
Double Excitation Contribution (+/-): 4.3131 % / 12.5589 %
||T1||/||T2|| : 2.2197
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 | | 0.862167 |
| 1 2 | 3 1 | 18 | | 0.239943 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.103913 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.179868 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.152605 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.215550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.182349
Printed all double excitations greater than 0.082151
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= 0.356263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121187 3.297664
2 0.356985 9.714049
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= 0.356985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121187 3.297653
2 0.356985 9.714060
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 -123.988735207771285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1870 %
Double Excitation Contribution (+/-): 0.1232 % / 0.6898 %
||T1||/||T2|| : 11.0455
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 | | 0.964078 |
| 2 1 | 2 3 | 12 | | -0.234811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020788 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028479 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019479 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019640 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019938 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3802 %
Double Excitation Contribution (+/-): 2.2583 % / 7.3615 %
||T1||/||T2|| : 3.0652
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 | | 0.913469 |
| 2 1 | 2 2 | 7 | | -0.193076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082327 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.066476 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.120771 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.143924 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.126185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062032
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121516 3.306619
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121516 3.306616
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 -124.224204480684662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2136 %
Double Excitation Contribution (+/-): 0.1179 % / 0.6685 %
||T1||/||T2|| : 11.2324
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 | | 0.964027 |
| 2 1 | 2 3 | 12 | | -0.235552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.019847 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028302 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019425 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019577 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019026 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017736
*******************************************************************************
--------------------------
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= 0.432055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183972920 5.9428926231
2 0.3941844997 10.7263058702
3 0.4240543896 11.5391069208
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.127323080473090
@@ 3 2 -123.951535872803262
@@ 3 3 -123.921665982894268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8214 %
Double Excitation Contribution : 7.1786 %
||T1||/||T2|| : 3.5959
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 | | 0.926925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081469 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077545 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101213 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065407 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056568 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.066651 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055237 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7121 %
Double Excitation Contribution : 28.2879 %
||T1||/||T2|| : 1.5922
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 | | -0.318357 |
| 3 1 | 1 2 | 6 | | 0.756688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127600 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174478 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182822 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.319257 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.169366
Printed all double excitations greater than 0.106373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4081 %
Double Excitation Contribution : 18.5919 %
||T1||/||T2|| : 2.0925
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 | | 0.814784 |
| 1 3 | 3 1 | 20 | | 0.217565 |
| 3 1 | 1 2 | 6 | | 0.288646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.113315 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133428 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.111494 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.163000 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.086569 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.197053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.180453
Printed all double excitations greater than 0.086237
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= 0.424054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218425 5.943645
2 0.394333 10.730340
3 0.424123 11.540987
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.921596895104059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8287 %
Double Excitation Contribution : 7.1713 %
||T1||/||T2|| : 3.5979
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 | | 0.926957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081417 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077408 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101231 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065398 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056535 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.066509 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055229 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192695
Printed all double excitations greater than 0.053558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8331 %
Double Excitation Contribution : 28.1669 %
||T1||/||T2|| : 1.5970
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 | | -0.319643 |
| 3 1 | 1 2 | 6 | | 0.756892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127381 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174506 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181939 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.318251 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.169509
Printed all double excitations greater than 0.106145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4898 %
Double Excitation Contribution : 18.5102 %
||T1||/||T2|| : 2.0982
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 | | 0.814851 |
| 1 3 | 3 1 | 20 | | 0.217514 |
| 3 1 | 1 2 | 6 | | 0.289775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112988 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133164 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.111049 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.162732 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.086321 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.196054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.180543
Printed all double excitations greater than 0.086047
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= 0.394333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218525 5.946359
2 0.394857 10.744619
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= 0.394857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218523 5.946313
2 0.394848 10.744370
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.950872023723960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8573 %
Double Excitation Contribution : 7.1427 %
||T1||/||T2|| : 3.6056
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 | | 0.927083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081225 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.076859 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101238 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065381 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056427 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.065919 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055205 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2668 %
Double Excitation Contribution : 27.7332 %
||T1||/||T2|| : 1.6142
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 | | -0.324258 |
| 3 1 | 1 2 | 6 | | 0.757606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.126697 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.175146 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.178734 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.314393 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.138074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.170020
Printed all double excitations greater than 0.105325
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219061 5.960949
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219059 5.960910
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.126660945847945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0039 %
Double Excitation Contribution : 6.9961 %
||T1||/||T2|| : 3.6460
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 | | 0.927726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080224 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074088 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101253 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065296 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055903 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.062957 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055080 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052900
*******************************************************************************
--------------------------
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= 0.403373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211113680 3.2956079673
2 0.3561414736 9.6911024706
3 0.3970432336 10.8040959762
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.224609004457776
@@ 3 2 -123.989578898898429
@@ 3 3 -123.948677138922207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1811 %
Double Excitation Contribution (+/-): 0.1244 % / 0.6945 %
||T1||/||T2|| : 11.0049
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 | | 0.964093 |
| 3 1 | 2 3 | 12 | | -0.234626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028495 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019491 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019647 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021019 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020117 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7241 %
Double Excitation Contribution (+/-): 2.4689 % / 7.8070 %
||T1||/||T2|| : 2.9549
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 | | 0.910337 |
| 3 1 | 2 2 | 7 | | -0.192337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082675 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065292 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.151335 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.128393 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.133341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189446
Printed all double excitations greater than 0.064112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5961 %
Double Excitation Contribution (+/-): 4.4733 % / 12.9306 %
||T1||/||T2|| : 2.1785
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 | | 0.857807 |
| 1 3 | 3 1 | 20 | | 0.238919 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.155731 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.104808 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.183603 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.219994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.181765
Printed all double excitations greater than 0.083436
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= 0.397043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121120 3.295839
2 0.356263 9.694412
3 0.397191 10.808129
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= 0.397191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121120 3.295837
2 0.356263 9.694407
3 0.397191 10.808112
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.948529561796903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.1243 % / 0.6941 %
||T1||/||T2|| : 11.0087
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 | | 0.964094 |
| 3 1 | 2 3 | 12 | | -0.234632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028506 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019493 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019653 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.020988 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020097 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8182 %
Double Excitation Contribution (+/-): 2.4384 % / 7.7433 %
||T1||/||T2|| : 2.9701
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 | | 0.910792 |
| 3 1 | 2 2 | 7 | | -0.192439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082614 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065439 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.150314 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.127313 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.132344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189545
Printed all double excitations greater than 0.063818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1280 %
Double Excitation Contribution (+/-): 4.3131 % / 12.5589 %
||T1||/||T2|| : 2.2197
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 | | 0.862167 |
| 1 3 | 3 1 | 20 | | 0.239943 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.152605 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.103913 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.179868 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.215550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.182349
Printed all double excitations greater than 0.082151
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= 0.356263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121187 3.297664
2 0.356985 9.714049
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= 0.356985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121187 3.297653
2 0.356985 9.714060
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 -123.988735207771285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1870 %
Double Excitation Contribution (+/-): 0.1232 % / 0.6898 %
||T1||/||T2|| : 11.0455
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 | | 0.964078 |
| 3 1 | 2 3 | 12 | | -0.234811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028479 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019479 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019640 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.020788 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.019938 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3802 %
Double Excitation Contribution (+/-): 2.2583 % / 7.3615 %
||T1||/||T2|| : 3.0652
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 | | 0.913469 |
| 3 1 | 2 2 | 7 | | -0.193076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082327 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.066476 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143924 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.120771 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.126185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062032
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121516 3.306619
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121516 3.306616
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 -124.224204480684662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2136 %
Double Excitation Contribution (+/-): 0.1179 % / 0.6685 %
||T1||/||T2|| : 11.2324
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 | | 0.964027 |
| 3 1 | 2 3 | 12 | | -0.235552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028302 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019425 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019577 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.019847 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.019026 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017736
*******************************************************************************
--------------------------
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= 0.427453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2863776923 7.7927334139
2 0.2904767122 7.9042734210
3 0.3883502722 10.5675484644
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.059342680193296
@@ 4 2 -124.055243660229351
@@ 4 3 -123.957370100292920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3102 %
Double Excitation Contribution : 16.6898 %
||T1||/||T2|| : 2.2342
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 | | 0.634794 |
| 3 2 | 1 1 | 7 | | 0.634794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.137435 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124608 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.107504 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118426 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118426 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.107504 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.182549
Printed all double excitations greater than 0.081706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8002 %
Double Excitation Contribution : 14.1998 %
||T1||/||T2|| : 2.4581
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 | | 0.644364 |
| 3 2 | 1 1 | 7 | | -0.644364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.117944 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.109168 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.117944 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.117944 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.109168 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.185257
Printed all double excitations greater than 0.075365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8081 %
Double Excitation Contribution : 95.1919 %
||T1||/||T2|| : 0.2247
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 | | 0.103818 |
| 3 2 | 1 1 | 7 | | 0.103818 |
| 4 1 | 1 3 | 5 | | 0.159945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918202 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.198369 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.198369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.043855
Printed all double excitations greater than 0.195133
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= 0.388350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286810 7.804495
2 0.290865 7.914841
3 0.389144 10.589141
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= 0.389144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286801 7.804263
2 0.290857 7.914622
3 0.389128 10.588709
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.956592468629268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5477 %
Double Excitation Contribution : 16.4523 %
||T1||/||T2|| : 2.2535
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 | | 0.635741 |
| 3 2 | 1 1 | 7 | | 0.635741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.136676 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.123169 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.106675 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.116947 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116947 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.106675 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.123169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.182809
Printed all double excitations greater than 0.081123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0283 %
Double Excitation Contribution : 13.9717 %
||T1||/||T2|| : 2.4814
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 | | 0.645264 |
| 3 2 | 1 1 | 7 | | -0.645264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.116358 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.108366 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.116358 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116358 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.108366 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.116358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.185503
Printed all double excitations greater than 0.074757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8270 %
Double Excitation Contribution : 95.1730 %
||T1||/||T2|| : 0.2252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.103928 |
| 3 2 | 1 1 | 7 | | 0.103928 |
| 4 1 | 1 3 | 5 | | 0.160439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918350 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.198595 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.198595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.043941
Printed all double excitations greater than 0.195113
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= 0.290857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287784 7.831011
2 0.291745 7.938786
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= 0.291745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287776 7.830796
2 0.291738 7.938584
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.053982778760343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0823 %
Double Excitation Contribution : 15.9177 %
||T1||/||T2|| : 2.2983
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 | | 0.637867 |
| 3 2 | 1 1 | 7 | | 0.637867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.134940 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119915 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.104693 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.113617 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.113617 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.104693 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.183393
Printed all double excitations greater than 0.079794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5405 %
Double Excitation Contribution : 13.4595 %
||T1||/||T2|| : 2.5357
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 | | 0.647278 |
| 3 2 | 1 1 | 7 | | -0.647278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112788 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.106444 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112788 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112788 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.106444 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186054
Printed all double excitations greater than 0.073374
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287816 7.831875
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.057904244409713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0960 %
Double Excitation Contribution : 15.9040 %
||T1||/||T2|| : 2.2995
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 | | 0.637921 |
| 3 2 | 1 1 | 7 | | 0.637921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.134921 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119825 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.104662 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.113530 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.113530 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.104662 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.183408
Printed all double excitations greater than 0.079760
*******************************************************************************
--------------------------
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= 0.396409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2847680202 7.7489320096
2 0.2862432380 7.7890747265
3 0.3455860776 9.4038755345
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.060952352229862
@@ 4 2 -124.059477134482421
@@ 4 3 -124.000134294901372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9955 %
Double Excitation Contribution (+/-): 1.3131 % / 3.6914 %
||T1||/||T2|| : 4.3568
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 | | 0.677634 |
| 3 2 | 1 1 | 7 | | 0.677634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059481 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.056744 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.058054 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053748 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053748 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.056744 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.058054 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3900 %
Double Excitation Contribution (+/-): 1.4199 % / 5.1902 %
||T1||/||T2|| : 3.7588
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 | | -0.672323 |
| 3 2 | 1 1 | 7 | | 0.672323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106879 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064188 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.058188 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.058120 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054951 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.054951 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.058188 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.058120 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.064188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0214 %
Double Excitation Contribution (+/-): 6.1829 % / 75.7957 %
||T1||/||T2|| : 0.4689
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 | | -0.295267 |
| 3 2 | 1 1 | 7 | | 0.295267 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.228170 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.798179 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.188032 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.188032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.084903
Printed all double excitations greater than 0.181084
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= 0.345586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285155 7.759456
2 0.286733 7.802414
3 0.346913 9.439973
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= 0.346913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285166 7.759761
2 0.286743 7.802661
3 0.346880 9.439083
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.998840457397634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1008 %
Double Excitation Contribution (+/-): 1.2898 % / 3.6094 %
||T1||/||T2|| : 4.4058
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 | | 0.678058 |
| 3 2 | 1 1 | 7 | | 0.678058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.058363 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.056146 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.057508 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.052591 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.052591 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.056146 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.057508 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.058363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5349 %
Double Excitation Contribution (+/-): 1.3928 % / 5.0723 %
||T1||/||T2|| : 3.8037
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 | | -0.672893 |
| 3 2 | 1 1 | 7 | | 0.672893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.105292 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063133 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.057576 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.057549 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053835 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.053835 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.057576 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.057549 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.063133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193427
Printed all double excitations greater than 0.050853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8719 %
Double Excitation Contribution (+/-): 6.1015 % / 76.0266 %
||T1||/||T2|| : 0.4665
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 | | -0.294074 |
| 3 2 | 1 1 | 7 | | 0.294074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.226629 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.800289 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.188633 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.188633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.084550
Printed all double excitations greater than 0.181249
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= 0.286743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285565 7.770615
2 0.287256 7.816623
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= 0.287256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285569 7.770728
2 0.287260 7.816733
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.058460709979329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution (+/-): 1.2663 % / 3.5217 %
||T1||/||T2|| : 4.4594
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 | | 0.678507 |
| 3 2 | 1 1 | 7 | | 0.678507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057175 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.055552 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056882 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051352 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051352 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.055552 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056882 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6896 %
Double Excitation Contribution (+/-): 1.3646 % / 4.9458 %
||T1||/||T2|| : 3.8532
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 | | -0.673504 |
| 3 2 | 1 1 | 7 | | 0.673504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.103578 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062006 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.056953 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056829 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.052671 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.052671 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.056953 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.056829 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.062006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193587
Printed all double excitations greater than 0.050241
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285555 7.770356
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.060165026240554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution (+/-): 1.2663 % / 3.5217 %
||T1||/||T2|| : 4.4594
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 | | 0.678507 |
| 3 2 | 1 1 | 7 | | 0.678507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057175 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.055552 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056882 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051352 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051352 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.055552 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056882 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0583030356
Total MP2 energy: -124.3187458949
Total CC2 energy: -124.3286646946
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2782088 | 7.57045 | 61059.770 | 92.57 |
| ^1A1 | 2 | 0.2871741 | 7.81440 | 63027.430 | 90.18 |
| ^1A1 | 3 | 0.3932372 | 10.70053 | 86305.594 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2655286 | 7.22540 | 58276.780 | 97.26 |
| ^3A1 | 2 | 0.2739939 | 7.45575 | 60134.709 | 97.02 |
| ^3A1 | 3 | 0.2909177 | 7.91627 | 63849.064 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2179974 | 5.93201 | 47844.905 | 96.18 |
| ^1B1 | 2 | 0.4114001 | 11.19477 | 90291.878 | 92.83 |
| ^1B1 | 3 | 0.4300215 | 11.70148 | 94378.806 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1112549 | 3.02740 | 24417.629 | 99.60 |
| ^3B1 | 2 | 0.3641204 | 9.90822 | 79915.198 | 97.49 |
| ^3B1 | 3 | 0.4038884 | 10.99036 | 88643.253 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2179974 | 5.93201 | 47844.905 | 96.18 |
| ^1B2 | 2 | 0.4114001 | 11.19477 | 90291.878 | 92.83 |
| ^1B2 | 3 | 0.4300215 | 11.70148 | 94378.806 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1112549 | 3.02740 | 24417.629 | 99.60 |
| ^3B2 | 2 | 0.3641204 | 9.90822 | 79915.198 | 97.49 |
| ^3B2 | 3 | 0.4038884 | 10.99036 | 88643.253 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2782082 | 7.57043 | 61059.639 | 90.37 |
| ^1A2 | 2 | 0.2798511 | 7.61514 | 61420.222 | 91.13 |
| ^1A2 | 3 | 0.6746804 | 18.35899 | 148075.238 | 89.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2739908 | 7.45567 | 60134.026 | 97.02 |
| ^3A2 | 2 | 0.2788093 | 7.58679 | 61191.573 | 96.75 |
| ^3A2 | 3 | 0.6762228 | 18.40096 | 148413.758 | 96.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0504559079
2 ^1A1 -124.0414905910
3 ^1A1 -123.9354274696
1 ^3A1 -124.0631361439
2 ^3A1 -124.0546707991
3 ^3A1 -124.0377469521
1 ^1B1 -124.1106672660
2 ^1B1 -123.9172646248
3 ^1B1 -123.8986432120
1 ^3B1 -124.2174097914
2 ^3B1 -123.9645442579
3 ^3B1 -123.9247763116
1 ^1B2 -124.1106672660
2 ^1B2 -123.9172646248
3 ^1B2 -123.8986432120
1 ^3B2 -124.2174097914
2 ^3B2 -123.9645442579
3 ^3B2 -123.9247763116
1 ^1A2 -124.0504565044
2 ^1A2 -124.0488135692
3 ^1A2 -123.6539842637
1 ^3A2 -124.0546739084
2 ^3A2 -124.0498553697
3 ^3A2 -123.6524418508
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3286646946
Total CCSD energy: -124.3355565991
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2984535 | 8.12133 | 65502.969 | 92.25 |
| ^1A1 | 2 | 0.3284663 | 8.93802 | 72090.023 | 93.24 |
| ^1A1 | 3 | 0.4042294 | 10.99964 | 88718.097 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2821711 | 7.67827 | 61929.397 | 97.62 |
| ^3A1 | 2 | 0.2930635 | 7.97466 | 64320.013 | 97.49 |
| ^3A1 | 3 | 0.2971122 | 8.08483 | 65208.581 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2204169 | 5.99785 | 48375.923 | 94.18 |
| ^1B1 | 2 | 0.4130721 | 11.24026 | 90658.840 | 88.39 |
| ^1B1 | 3 | 0.4320554 | 11.75683 | 94825.205 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1202959 | 3.27342 | 26401.899 | 99.40 |
| ^3B1 | 2 | 0.3698876 | 10.06515 | 81180.942 | 97.07 |
| ^3B1 | 3 | 0.4033731 | 10.97634 | 88530.152 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2204169 | 5.99785 | 48375.923 | 94.18 |
| ^1B2 | 2 | 0.4130721 | 11.24026 | 90658.840 | 88.39 |
| ^1B2 | 3 | 0.4320554 | 11.75683 | 94825.205 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1202959 | 3.27342 | 26401.899 | 99.40 |
| ^3B2 | 2 | 0.3698876 | 10.06515 | 81180.942 | 97.07 |
| ^3B2 | 3 | 0.4033731 | 10.97634 | 88530.152 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2984507 | 8.12126 | 65502.356 | 90.64 |
| ^1A2 | 2 | 0.3015862 | 8.20658 | 66190.523 | 92.84 |
| ^1A2 | 3 | 0.4274530 | 11.63159 | 93815.090 | 5.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2930667 | 7.97475 | 64320.700 | 97.50 |
| ^3A2 | 2 | 0.2969522 | 8.08048 | 65173.476 | 96.64 |
| ^3A2 | 3 | 0.3964092 | 10.78684 | 87001.763 | 12.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0371031074
2 ^1A1 -124.0070902825
3 ^1A1 -123.9313272029
1 ^3A1 -124.0533855013
2 ^3A1 -124.0424930544
3 ^3A1 -124.0384444400
1 ^1B1 -124.1151396719
2 ^1B1 -123.9224845248
3 ^1B1 -123.9035011704
1 ^3B1 -124.2152606951
2 ^3B1 -123.9656690084
3 ^3B1 -123.9321835440
1 ^1B2 -124.1151396719
2 ^1B2 -123.9224845248
3 ^1B2 -123.9035011704
1 ^3B2 -124.2152606951
2 ^3B2 -123.9656690084
3 ^3B2 -123.9321835440
1 ^1A2 -124.0371059010
2 ^1A2 -124.0339703827
3 ^1A2 -123.9081035918
1 ^3A2 -124.0424899241
2 ^3A2 -124.0386043884
3 ^3A2 -123.9391473939
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3355565991
Total CC3 energy: -124.3457203725
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2878113 | 7.83174 | 63167.285 | 87.29 |
| ^1A1 | 2 | 0.3074655 | 8.36656 | 67480.881 | 85.74 |
| ^1A1 | 3 | 0.3891270 | 10.58868 | 85403.494 | 8.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2770713 | 7.53949 | 60810.116 | 95.53 |
| ^3A1 | 2 | 0.2855814 | 7.77106 | 62677.868 | 95.21 |
| ^3A1 | 3 | 0.2915969 | 7.93475 | 63998.116 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2190594 | 5.96091 | 48077.986 | 93.00 |
| ^1B1 | 2 | 0.3948483 | 10.74437 | 86659.195 | 72.27 |
| ^1B1 | 3 | 0.4241235 | 11.54099 | 93084.343 | 81.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1215159 | 3.30662 | 26669.655 | 99.21 |
| ^3B1 | 2 | 0.3569852 | 9.71406 | 78349.187 | 90.38 |
| ^3B1 | 3 | 0.3971908 | 10.80811 | 87173.306 | 83.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2190594 | 5.96091 | 48077.986 | 93.00 |
| ^1B2 | 2 | 0.3948483 | 10.74437 | 86659.195 | 72.27 |
| ^1B2 | 3 | 0.4241235 | 11.54099 | 93084.343 | 81.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1215159 | 3.30662 | 26669.655 | 99.21 |
| ^3B2 | 2 | 0.3569852 | 9.71406 | 78349.187 | 90.38 |
| ^3B2 | 3 | 0.3971908 | 10.80811 | 87173.306 | 83.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2878161 | 7.83188 | 63168.338 | 84.10 |
| ^1A2 | 2 | 0.2917376 | 7.93858 | 64029.000 | 86.54 |
| ^1A2 | 3 | 0.3891279 | 10.58871 | 85403.702 | 4.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2855553 | 7.77036 | 62672.154 | 95.21 |
| ^3A2 | 2 | 0.2872597 | 7.81673 | 63046.208 | 93.69 |
| ^3A2 | 3 | 0.3468799 | 9.43908 | 76131.341 | 17.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0579090422
2 ^1A1 -124.0382548542
3 ^1A1 -123.9565934207
1 ^3A1 -124.0686490927
2 ^3A1 -124.0601389909
3 ^3A1 -124.0541234960
1 ^1B1 -124.1266609458
2 ^1B1 -123.9508720237
3 ^1B1 -123.9215968951
1 ^3B1 -124.2242044807
2 ^3B1 -123.9887352078
3 ^3B1 -123.9485295618
1 ^1B2 -124.1266609458
2 ^1B2 -123.9508720237
3 ^1B2 -123.9215968951
1 ^3B2 -124.2242044807
2 ^3B2 -123.9887352078
3 ^3B2 -123.9485295618
1 ^1A2 -124.0579042444
2 ^1A2 -124.0539827788
3 ^1A2 -123.9565924686
1 ^3A2 -124.0601650262
2 ^3A2 -124.0584607100
3 ^3A2 -123.9988404574
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 990.001 150.145
Date and time (Linux) : Wed Oct 9 15:41:31 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 30 seconds
Total wall time used in DALTON: 2 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 15:41:31 2019
Host name : nazare065.cluster
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